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Chemical ID: 5915727

COCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccc(cc3)Br

Chemical ID:

5915727

Name [?]:

N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-4-bromo-N-(3-methoxypropyl)benzamide

SMILES [?]:

COCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C25H27BrN2O3S/c1-31-15-6-14-27(25(30)21-10-12-22(26)13-11-21)19-24(29)28(18-23-9-5-16-32-23)17-20-7-3-2-4-8-20/h2-5,7-13,16H,6,14-15,17-19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,21,4,13,17,20,27,31,28,30,5,3,22,11,18,7,12,26,29,19,8,24,32,6,10,9,25,2,23/E:(3,4)(7,8)(10,11)(12,13)/rA:32nCOCCCNCCONCCCCCCCCCCCCSCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s10;s18;d19;s20;d21;s19s22;s6;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇BrN₂O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1261
Area:	684.768
Solvation:	-4.99311
Coulombic:	-44.88

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	515.464
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.33
LogP (Chemaxon):	4.01

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value