Chemical ID: 6030504

CCOC(=O)N1CCN(CC1)C(=O)Cc2csc(n2)NC(=O)CN(C(C)C)C(=O)c3ccc(cc3)C
Chemical ID:
6030504
Name [?]:
ethyl 4-[2-[2-[2-[isopropyl-(4-methylbenzoyl)-amino]acetyl]aminothiazol-4-yl]acetyl]piperazine-1-carboxylate
SMILES [?]:
CCOC(=O)N1CCN(CC1)C(=O)Cc2csc(n2)NC(=O)CN(C(C)C)C(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C25H33N5O5S/c1-5-35-25(34)29-12-10-28(11-13-29)22(32)14-20-16-36-24(26-20)27-21(31)15-30(17(2)3)23(33)19-8-6-18(4)7-9-19/h6-9,16-17H,5,10-15H2,1-4H3,(H,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,26,27,36,2,32,34,31,35,8,10,7,11,14,23,16,25,33,30,15,21,12,28,18,4,19,20,9,6,24,22,13,29,5,3,17/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:36nCCOCONCCNCCCOCCCSCNNCOCNCCCCOCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;d15;s16;s17;s15d18;s18;s20;d21;s21;s23;s24;s25;s25;s24;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H33N5O5S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:12.776
Area:773.012
Solvation:-6.54926
Coulombic:-86.1168
Bond Count [?]
All:38
Single:29
Double:9
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:515.626
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:1.91
LogP (Chemaxon):2.49

Name Annotations

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Descriptor Annotations

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