2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide

C23H33N5O3S — CID 30458613

IUPAC2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide
SMILESO=C(CN1CCN(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC1)NCc1ccccc1
InChIInChI=1S/C23H33N5O3S/c29-20(24-14-17-6-2-1-3-7-17)15-27-10-12-28(13-11-27)21(30)9-5-4-8-19-22-18(16-32-19)25-23(31)26-22/h1-3,6-7,18-19,22H,4-5,8-16H2,(H,24,29)(H2,25,26,31)/t18-,19-,22-/m0/s1
InChIKeyPJFADUKXKAXAGO-IPJJNNNSSA-N
MW459.62 g/mol
LogP1.17
Rot. Bonds9

About 2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide

2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide (PubChem CID 30458613) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide
PubChem CID30458613
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide
SMILESO=C(CN1CCN(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC1)NCc1ccccc1
InChIInChI=1S/C23H33N5O3S/c29-20(24-14-17-6-2-1-3-7-17)15-27-10-12-28(13-11-27)21(30)9-5-4-8-19-22-18(16-32-19)25-23(31)26-22/h1-3,6-7,18-19,22H,4-5,8-16H2,(H,24,29)(H2,25,26,31)/t18-,19-,22-/m0/s1
InChIKeyPJFADUKXKAXAGO-IPJJNNNSSA-N
XLogP1.17
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 163088247
2-[4-(7-aminoheptanoyl)piperazin-1-yl]-N-benzylacetamide
CID 119840154
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide
CID 59981250
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-yl]-6-oxohexyl]pentanamide
CID 171038208
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-(dimethylaminodiazenyl)phenyl]methyl]pentanamide
CID 10431351
N-[2-[2-[2-[2-[3-[[4-(hydroxymethyl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 89115448
N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 88893150
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide
CID 126540605
(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
2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 59068313
N-benzyl-2-[4-(2-methoxyacetyl)piperazin-1-yl]acetamide
CID 51329271
[2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 154725902

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide?
The IUPAC name of 2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide (CID 30458613) is 2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide.
What is the SMILES notation for 2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide?
The canonical SMILES for 2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide is O=C(CN1CCN(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC1)NCc1ccccc1.
What is the InChIKey of 2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide?
The InChIKey is PJFADUKXKAXAGO-IPJJNNNSSA-N. The full InChI is InChI=1S/C23H33N5O3S/c29-20(24-14-17-6-2-1-3-7-17)15-27-10-12-28(13-11-27)21(30)9-5-4-8-19-22-18(16-32-19)25-23(31)26-22/h1-3,6-7,18-19,22H,4-5,8-16H2,(H,24,29)(H2,25,26,31)/t18-,19-,22-/m0/s1.
What are the key properties of 2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide?
2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide has a molecular weight of 459.62 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide is sourced from PubChem (CID 30458613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).