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Chemical ID: 6025563

CCCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)c3cc(cc(c3)OC)OC

Chemical ID:

6025563

Name [?]:

N-butyl-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3,5-dimethoxy-benzamide

SMILES [?]:

CCCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)c3cc(cc(c3)OC)OC

InChi [?]:

InChI=1/C28H33FN2O4S/c1-5-6-12-30(28(33)22-14-24(34-3)16-25(15-22)35-4)19-27(32)31(18-26-20(2)11-13-36-26)17-21-7-9-23(29)10-8-21/h7-11,13-16H,5-6,12,17-19H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,24,34,36,2,3,12,16,13,15,21,4,22,32,28,30,10,18,6,20,11,27,14,31,29,19,7,25,17,5,9,8,26,33,35,23/E:(3,4)(7,8)(9,10)(14,15)(24,25)(34,35)/rA:36nCCCCNCCONCCCCCCCFCCCCCSCCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s20;s5;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s29;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₃FN₂O₄S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8651
Area:	698.332
Solvation:	-6.59323
Coulombic:	-53.0095

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	512.637
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.85
LogP (Chemaxon):	4.64

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value