N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

C26H31N3O4S — CID 78377414

IUPACN-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESCOc1ccccc1CN1C(=O)C2CCC(C(=O)N(CCO)Cc3ccccc3)CC2NC1=S
InChIInChI=1S/C26H31N3O4S/c1-33-23-10-6-5-9-20(23)17-29-25(32)21-12-11-19(15-22(21)27-26(29)34)24(31)28(13-14-30)16-18-7-3-2-4-8-18/h2-10,19,21-22,30H,11-17H2,1H3,(H,27,34)
InChIKeySWKFZYIWWZTQPY-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.72
Rot. Bonds8

About N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (PubChem CID 78377414) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
PubChem CID78377414
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC NameN-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESCOc1ccccc1CN1C(=O)C2CCC(C(=O)N(CCO)Cc3ccccc3)CC2NC1=S
InChIInChI=1S/C26H31N3O4S/c1-33-23-10-6-5-9-20(23)17-29-25(32)21-12-11-19(15-22(21)27-26(29)34)24(31)28(13-14-30)16-18-7-3-2-4-8-18/h2-10,19,21-22,30H,11-17H2,1H3,(H,27,34)
InChIKeySWKFZYIWWZTQPY-UHFFFAOYSA-N
XLogP2.72
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-hydroxyethyl)-1-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3994256
N-benzyl-N-(2-hydroxyethyl)-3-methylcyclohexane-1-carboxamide
CID 111477096
methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531728
(3R)-N-ethyl-N-(2-hydroxyethyl)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 97133455
3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78344297
cis-(1S,3R)-3-amino-N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 133113913
N-benzyl-N-(2-hydroxyethyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 2903593
N-benzyl-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
CID 45180898
N-benzyl-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 60666282
cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 121494451
(3S)-N-benzyl-N-(2-hydroxyethyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
CID 97150658

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (CID 78377414) is N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is COc1ccccc1CN1C(=O)C2CCC(C(=O)N(CCO)Cc3ccccc3)CC2NC1=S.
What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The InChIKey is SWKFZYIWWZTQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-33-23-10-6-5-9-20(23)17-29-25(32)21-12-11-19(15-22(21)27-26(29)34)24(31)28(13-14-30)16-18-7-3-2-4-8-18/h2-10,19,21-22,30H,11-17H2,1H3,(H,27,34).
What are the key properties of N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 78377414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).