5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide

C21H27N5O3S — CID 71826065

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide
SMILESCC(C)n1cnc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2c1=O
InChIInChI=1S/C21H27N5O3S/c1-12(2)26-11-22-15-8-7-13(9-14(15)20(26)28)23-18(27)6-4-3-5-17-19-16(10-30-17)24-21(29)25-19/h7-9,11-12,16-17,19H,3-6,10H2,1-2H3,(H,23,27)(H2,24,25,29)/t16-,17-,19-/m0/s1
InChIKeyNMPGKMYVLWJGDI-LNLFQRSKSA-N
MW429.55 g/mol
LogP2.64
Rot. Bonds7

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide (PubChem CID 71826065) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide
PubChem CID71826065
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide
SMILESCC(C)n1cnc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2c1=O
InChIInChI=1S/C21H27N5O3S/c1-12(2)26-11-22-15-8-7-13(9-14(15)20(26)28)23-18(27)6-4-3-5-17-19-16(10-30-17)24-21(29)25-19/h7-9,11-12,16-17,19H,3-6,10H2,1-2H3,(H,23,27)(H2,24,25,29)/t16-,17-,19-/m0/s1
InChIKeyNMPGKMYVLWJGDI-LNLFQRSKSA-N
XLogP2.64
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]pentanamide
CID 132992824
N-(3H-benzimidazol-5-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 163088844
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-propan-2-ylphenyl)pentanamide
CID 34362200
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(1-aminoethyl)phenyl]pentanamide
CID 165340874
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid
CID 119219530
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-aminophenyl)pentanamide
CID 139783405
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-amino-3-pyridinyl)pentanamide;hydrochloride
CID 119515903
N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4639687
4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 171317977
[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
CID 139025555
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1H-indol-5-yl)pentanamide
CID 124505750
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide
CID 97024201

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide (CID 71826065) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide is CC(C)n1cnc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2c1=O.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide?
The InChIKey is NMPGKMYVLWJGDI-LNLFQRSKSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-12(2)26-11-22-15-8-7-13(9-14(15)20(26)28)23-18(27)6-4-3-5-17-19-16(10-30-17)24-21(29)25-19/h7-9,11-12,16-17,19H,3-6,10H2,1-2H3,(H,23,27)(H2,24,25,29)/t16-,17-,19-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide has a molecular weight of 429.55 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide is sourced from PubChem (CID 71826065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).