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Chemical ID: 6869096
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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Experimental Annotations
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Descriptor Annotations
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