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Chemical ID: 6030618
Chemical ID:
6030618
Name [?]:
3,4-dichloro-N-isopropyl-N-[[4-(2-pyrrolidin-1-ylethylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]benzamide
SMILES [?]:
CC(C)N(CC(=O)Nc1nc(cs1)CC(=O)NCCN2CCCC2)C(=O)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C23H29Cl2N5O3S/c1-15(2)30(22(33)16-5-6-18(24)19(25)11-16)13-21(32)28-23-27-17(14-34-23)12-20(31)26-7-10-29-8-3-4-9-29/h5-6,11,14-15H,3-4,7-10,12-13H2,1-2H3,(H,26,31)(H,27,28,32)
InChi Info:
AuxInfo=1/1/N:1,3,22,23,28,29,18,21,24,19,32,14,5,12,2,27,11,30,31,15,6,25,9,34,33,17,10,8,20,4,16,7,26,13/E:(1,2)(3,4)(8,9)/rA:34nCCCNCCONCNCCSCCONCCNCCCCCOCCCCCCClCl/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s14;d15;s15;s17;s18;s19;s20;s21;s22;s20s23;s4;d25;s25;s27;d28;s29;d30;d27s31;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29Cl2N5O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1541 |
Area: | 758.374 |
Solvation: | -5.80527 |
Coulombic: | -67.2217 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 526.48 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.91 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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