2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone

C16H19N7OS — CID 95207095

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
SMILESNc1nc(SCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)n[nH]1
InChIInChI=1S/C16H19N7OS/c17-15-20-16(22-21-15)25-9-13(24)23-7-3-4-10(8-23)14-18-11-5-1-2-6-12(11)19-14/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)(H3,17,20,21,22)/t10-/m0/s1
InChIKeyOWAQYVXHQFBSOU-JTQLQIEISA-N
MW357.44 g/mol
LogP1.76
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 95207095) has the molecular formula C16H19N7OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
PubChem CID95207095
Molecular FormulaC16H19N7OS
Molecular Weight357.44 g/mol
Exact Mass357.14
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
SMILESNc1nc(SCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)n[nH]1
InChIInChI=1S/C16H19N7OS/c17-15-20-16(22-21-15)25-9-13(24)23-7-3-4-10(8-23)14-18-11-5-1-2-6-12(11)19-14/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)(H3,17,20,21,22)/t10-/m0/s1
InChIKeyOWAQYVXHQFBSOU-JTQLQIEISA-N
XLogP1.76
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
CID 124756082
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
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1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 118770411
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3895182
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 95896011
(3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 66791506
1-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 97128087
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 46542392
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 95869645
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 46509164

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone (CID 95207095) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone is Nc1nc(SCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is OWAQYVXHQFBSOU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N7OS/c17-15-20-16(22-21-15)25-9-13(24)23-7-3-4-10(8-23)14-18-11-5-1-2-6-12(11)19-14/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)(H3,17,20,21,22)/t10-/m0/s1.
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 357.44 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95207095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).