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Chemical ID: 6009536
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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Experimental Annotations
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Descriptor Annotations
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