(3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C23H31N5O2S — CID 110205990

IUPAC(3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCn1c(C2CCCCN2C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nc2ccccc21
InChIInChI=1S/C23H31N5O2S/c1-27-17-9-3-2-8-15(17)24-22(27)18-10-6-7-13-28(18)20(29)12-5-4-11-19-21-16(14-31-19)25-23(30)26-21/h2-3,8-9,16,18-19,21H,4-7,10-14H2,1H3,(H2,25,26,30)/t16-,18?,19-,21-/m0/s1
InChIKeyOMJSLOZZELXNAK-VNVVPAOKSA-N
MW441.60 g/mol
LogP3.35
Rot. Bonds6

About (3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 110205990) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID110205990
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name(3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCn1c(C2CCCCN2C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nc2ccccc21
InChIInChI=1S/C23H31N5O2S/c1-27-17-9-3-2-8-15(17)24-22(27)18-10-6-7-13-28(18)20(29)12-5-4-11-19-21-16(14-31-19)25-23(30)26-21/h2-3,8-9,16,18-19,21H,4-7,10-14H2,1H3,(H2,25,26,30)/t16-,18?,19-,21-/m0/s1
InChIKeyOMJSLOZZELXNAK-VNVVPAOKSA-N
XLogP3.35
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze (3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 42536555
3-(2,5-difluorophenyl)-1-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 71886897
1-[(2S)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94640388
4-hydroxy-6-methyl-1-[4-[2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one
CID 171145175
4-hydroxy-6-methyl-1-[4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one
CID 91822587
3-[2-[2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 56821041
(2S)-N-benzyl-2-(1-methylbenzimidazol-2-yl)piperidine-1-carboxamide
CID 51966220
N-[1-[2-[(2R)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 125123549
(3aS,4S,6aR)-4-(5-acridin-10-ium-10-yl-5-oxopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 22852053
1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 126428480
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 95231480
[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 94571162

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 110205990) is (3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is Cn1c(C2CCCCN2C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nc2ccccc21.
What is the InChIKey of (3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is OMJSLOZZELXNAK-VNVVPAOKSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-27-17-9-3-2-8-15(17)24-22(27)18-10-6-7-13-28(18)20(29)12-5-4-11-19-21-16(14-31-19)25-23(30)26-21/h2-3,8-9,16,18-19,21H,4-7,10-14H2,1H3,(H2,25,26,30)/t16-,18?,19-,21-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 441.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[5-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 110205990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).