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Chemical ID: 5926740

CCC(C)N(CCC(=O)Nc1nnc(s1)c2cccc(c2)OC)C(=O)c3cccc(c3)F

Chemical ID:

5926740

Name [?]:

3-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-N-sec-butyl-benzamide

SMILES [?]:

CCC(C)N(CCC(=O)Nc1nnc(s1)c2cccc(c2)OC)C(=O)c3cccc(c3)F

InChi [?]:

InChI=1/C23H25FN4O3S/c1-4-15(2)28(22(30)17-8-5-9-18(24)13-17)12-11-20(29)25-23-27-26-21(32-23)16-7-6-10-19(14-16)31-3/h5-10,13-15H,4,11-12H2,1-3H3,(H,25,27,29)

InChi Info:

AuxInfo=1/1/N:1,4,23,2,28,18,17,27,29,19,7,6,31,21,3,16,26,30,20,8,14,24,11,32,10,13,12,5,9,25,22,15/rA:32cCCCCNCCCONCNNCSCCCCCCOCCOCCCCCCF/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s20;s22;s5;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅FN₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	10.9776
Area:	693.012
Solvation:	-6.34767
Coulombic:	-53.0214

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	456.534
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.97
LogP (Chemaxon):	3.78

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