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

C21H37N3O2S — CID 59125335

IUPAC(3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCC(C)C1(C(C)C)CCN(C(=O)CCCCC2SC[C@H]3NC(=O)N[C@@H]23)CC1
InChIInChI=1S/C21H37N3O2S/c1-14(2)21(15(3)4)9-11-24(12-10-21)18(25)8-6-5-7-17-19-16(13-27-17)22-20(26)23-19/h14-17,19H,5-13H2,1-4H3,(H2,22,23,26)/t16-,17?,19-/m1/s1
InChIKeyHQJVXUZJWRMHDZ-IRQCGSAXSA-N
MW395.61 g/mol
LogP3.63
Rot. Bonds7

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

(3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 59125335) has the molecular formula C21H37N3O2S and a molecular weight of 395.61 g/mol. Its IUPAC name is (3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID59125335
Molecular FormulaC21H37N3O2S
Molecular Weight395.61 g/mol
Exact Mass395.26
IUPAC Name(3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCC(C)C1(C(C)C)CCN(C(=O)CCCCC2SC[C@H]3NC(=O)N[C@@H]23)CC1
InChIInChI=1S/C21H37N3O2S/c1-14(2)21(15(3)4)9-11-24(12-10-21)18(25)8-6-5-7-17-19-16(13-27-17)22-20(26)23-19/h14-17,19H,5-13H2,1-4H3,(H2,22,23,26)/t16-,17?,19-/m1/s1
InChIKeyHQJVXUZJWRMHDZ-IRQCGSAXSA-N
XLogP3.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-4-[5-[4,4-di(propan-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

(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710
4-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 42924009
(3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 74228885
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
(3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride
CID 119436423
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 20848890

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 59125335) is (3aR,6aS)-4-[5-[4,4-di(propan-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 (3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is CC(C)C1(C(C)C)CCN(C(=O)CCCCC2SC[C@H]3NC(=O)N[C@@H]23)CC1.
What is the InChIKey of (3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is HQJVXUZJWRMHDZ-IRQCGSAXSA-N. The full InChI is InChI=1S/C21H37N3O2S/c1-14(2)21(15(3)4)9-11-24(12-10-21)18(25)8-6-5-7-17-19-16(13-27-17)22-20(26)23-19/h14-17,19H,5-13H2,1-4H3,(H2,22,23,26)/t16-,17?,19-/m1/s1.
What are the key properties of (3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aS)-4-[5-[4,4-di(propan-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 395.61 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-[5-[4,4-di(propan-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 59125335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).