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

C21H27N5O4S — CID 132992824

IUPAC5-[(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
SMILESCOCCn1cnc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)NC43)cc2c1=O
InChIInChI=1S/C21H27N5O4S/c1-30-9-8-26-12-22-15-7-6-13(10-14(15)20(26)28)23-18(27)5-3-2-4-17-19-16(11-31-17)24-21(29)25-19/h6-7,10,12,16-17,19H,2-5,8-9,11H2,1H3,(H,23,27)(H2,24,25,29)/t16-,17-,19?/m0/s1
InChIKeyQQWYODDHSCFEAZ-YGYNJSFOSA-N
MW445.55 g/mol
LogP1.71
Rot. Bonds9

About 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

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 (PubChem CID 132992824) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID132992824
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name5-[(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
SMILESCOCCn1cnc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)NC43)cc2c1=O
InChIInChI=1S/C21H27N5O4S/c1-30-9-8-26-12-22-15-7-6-13(10-14(15)20(26)28)23-18(27)5-3-2-4-17-19-16(11-31-17)24-21(29)25-19/h6-7,10,12,16-17,19H,2-5,8-9,11H2,1H3,(H,23,27)(H2,24,25,29)/t16-,17-,19?/m0/s1
InChIKeyQQWYODDHSCFEAZ-YGYNJSFOSA-N
XLogP1.71
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-(3H-benzimidazol-5-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 163088844
[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
CID 139025555
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
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]propanamide
CID 75356712
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
ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 52905088
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
1-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-phenylurea
CID 162429400

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1cnc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)NC43)cc2c1=O.
What is the InChIKey of 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?
The InChIKey is QQWYODDHSCFEAZ-YGYNJSFOSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-30-9-8-26-12-22-15-7-6-13(10-14(15)20(26)28)23-18(27)5-3-2-4-17-19-16(11-31-17)24-21(29)25-19/h6-7,10,12,16-17,19H,2-5,8-9,11H2,1H3,(H,23,27)(H2,24,25,29)/t16-,17-,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.55 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132992824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).