Chemical ID: 6009536

Cc1c(sc(n1)NC(=O)CN(CCCN2CCOCC2)C(=O)c3ccc(cc3)Br)C
Chemical ID:
6009536
Name [?]:
4-bromo-N-[(4,5-dimethylthiazol-2-yl)carbamoylmethyl]-N-(3-morpholinopropyl)benzamide
SMILES [?]:
Cc1c(sc(n1)NC(=O)CN(CCCN2CCOCC2)C(=O)c3ccc(cc3)Br)C
InChi [?]:
InChI=1/C21H27BrN4O3S/c1-15-16(2)30-21(23-15)24-19(27)14-26(9-3-8-25-10-12-29-13-11-25)20(28)17-4-6-18(22)7-5-17/h4-7H,3,8-14H2,1-2H3,(H,23,24,27)
InChi Info:
AuxInfo=1/1/N:1,30,13,24,28,25,27,14,12,16,20,17,19,10,2,3,23,26,8,21,5,29,6,7,15,11,9,22,18,4/E:(4,5)(6,7)(10,11)(12,13)/rA:30nCCCSCNNCOCNCCCNCCOCCCOCCCCCCBrC/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;d21;s21;s23;d24;s25;d26;d23s27;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H27BrN4O3S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.5249
Area:687.782
Solvation:-5.66968
Coulombic:-55.1959
Bond Count [?]
All:32
Single:25
Double:7
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:495.434
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:1.89
LogP (Chemaxon):2.18

Name Annotations

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Descriptor Annotations

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