Chemical ID: 6869096

CC1CCc2c(sc(c2C(=O)N3CC[NH+](CC3)C)NC(=O)C)C1
Chemical ID:
6869096
Name [?]:
N-[6-methyl-3-[(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)carbonyl]-4,5,6,7-tetrahydrobenzothiophen-2-yl]acetamide
SMILES [?]:
CC1CCc2c(sc(c2C(=O)N3CC[NH+](CC3)C)NC(=O)C)C1
InChi [?]:
InChI=1/C17H25N3O2S/c1-11-4-5-13-14(10-11)23-16(18-12(2)21)15(13)17(22)20-8-6-19(3)7-9-20/h11H,4-10H2,1-3H3,(H,18,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,22,18,3,4,14,16,13,17,23,2,20,5,6,9,8,10,19,15,12,21,11,7/E:(6,7)(8,9)/rA:23cCCCCCCSCCCONCCN+CCCNCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;s8;s19;d20;s20;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H26N3O2S+
All Atoms:49
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:-22.2487
Area:523.745
Solvation:-35.3424
Coulombic:-3.94111
Bond Count [?]
All:25
Single:21
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:336.473
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:1.12
LogP (Chemaxon):1.55

Name Annotations

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Descriptor Annotations

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