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

C22H32N4O2S — CID 24883080

IUPAC(3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C(c1cccs1)N1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C22H32N4O2S/c27-21(20-6-3-15-29-20)25-13-7-16(8-14-25)24-11-9-17(10-12-24)26-19-5-2-1-4-18(19)23-22(26)28/h3,6,15-19H,1-2,4-5,7-14H2,(H,23,28)/t18-,19+/m1/s1
InChIKeyJVFARHQUXPIWSC-MOPGFXCFSA-N
MW416.59 g/mol
LogP3.15
Rot. Bonds3

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

(3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 24883080) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is (3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID24883080
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name(3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C(c1cccs1)N1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C22H32N4O2S/c27-21(20-6-3-15-29-20)25-13-7-16(8-14-25)24-11-9-17(10-12-24)26-19-5-2-1-4-18(19)23-22(26)28/h3,6,15-19H,1-2,4-5,7-14H2,(H,23,28)/t18-,19+/m1/s1
InChIKeyJVFARHQUXPIWSC-MOPGFXCFSA-N
XLogP3.15
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one with MolForge

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Related Compounds

(3aR,7aR)-3-[1-[1-(3-methoxythiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24883030
3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 74344138
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 62947421
methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883206
ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883331
1-[(1R)-2-methylcyclohexyl]-1-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]urea
CID 143591949
[4-(azetidin-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 66203885
N-(2-methylpropyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42693237
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 110710651
(6S)-6-benzyl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperazin-2-one
CID 137337165

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of (3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 24883080) is (3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for (3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for (3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is O=C(c1cccs1)N1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@@H]43)CC2)CC1.
What is the InChIKey of (3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is JVFARHQUXPIWSC-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H32N4O2S/c27-21(20-6-3-15-29-20)25-13-7-16(8-14-25)24-11-9-17(10-12-24)26-19-5-2-1-4-18(19)23-22(26)28/h3,6,15-19H,1-2,4-5,7-14H2,(H,23,28)/t18-,19+/m1/s1.
What are the key properties of (3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
(3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 416.59 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 24883080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).