2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone

C14H23N3OS — CID 164529425

IUPAC2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSC1=N[C@H]2CCCC[C@H]2N1)N1CCCCC1
InChIInChI=1S/C14H23N3OS/c18-13(17-8-4-1-5-9-17)10-19-14-15-11-6-2-3-7-12(11)16-14/h11-12H,1-10H2,(H,15,16)/t11-,12+
InChIKeySDGMTYNLUMSAHT-TXEJJXNPSA-N
MW281.42 g/mol
LogP2.00
Rot. Bonds2

About 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 164529425) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID164529425
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSC1=N[C@H]2CCCC[C@H]2N1)N1CCCCC1
InChIInChI=1S/C14H23N3OS/c18-13(17-8-4-1-5-9-17)10-19-14-15-11-6-2-3-7-12(11)16-14/h11-12H,1-10H2,(H,15,16)/t11-,12+
InChIKeySDGMTYNLUMSAHT-TXEJJXNPSA-N
XLogP2.00
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 164529425) is 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is O=C(CSC1=N[C@H]2CCCC[C@H]2N1)N1CCCCC1.
What is the InChIKey of 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is SDGMTYNLUMSAHT-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H23N3OS/c18-13(17-8-4-1-5-9-17)10-19-14-15-11-6-2-3-7-12(11)16-14/h11-12H,1-10H2,(H,15,16)/t11-,12+.
What are the key properties of 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 281.42 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 164529425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).