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Chemical ID: 6009525
Chemical ID:
6009525
Name [?]:
3,4-dichloro-N-[(4,5-dimethylthiazol-2-yl)carbamoylmethyl]-N-(3-morpholinopropyl)benzamide
SMILES [?]:
Cc1c(sc(n1)NC(=O)CN(CCCN2CCOCC2)C(=O)c3ccc(c(c3)Cl)Cl)C
InChi [?]:
InChI=1/C21H26Cl2N4O3S/c1-14-15(2)31-21(24-14)25-19(28)13-27(7-3-6-26-8-10-30-11-9-26)20(29)16-4-5-17(22)18(23)12-16/h4-5,12H,3,6-11,13H2,1-2H3,(H,24,25,28)
InChi Info:
AuxInfo=1/1/N:1,31,13,24,25,14,12,16,20,17,19,28,10,2,3,23,26,27,8,21,5,30,29,6,7,15,11,9,22,18,4/E:(8,9)(10,11)/rA:31nCCCSCNNCOCNCCCNCCOCCCOCCCCCCClClC/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;s27;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26Cl2N4O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1667 |
Area: | 719.611 |
Solvation: | -5.82355 |
Coulombic: | -55.2392 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 485.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.33 |
LogP (Chemaxon): | 2.42 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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