1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide

C27H29N5O4S — CID 4605488

IUPAC1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(SCC(=O)N4CCCC4)nc3c2)CC1
InChIInChI=1S/C27H29N5O4S/c28-24(34)18-10-14-31(15-11-18)25(35)19-8-9-21-22(16-19)29-27(37-17-23(33)30-12-4-5-13-30)32(26(21)36)20-6-2-1-3-7-20/h1-3,6-9,16,18H,4-5,10-15,17H2,(H2,28,34)
InChIKeyVWUOSBZRXXWZCN-UHFFFAOYSA-N
MW519.63 g/mol
LogP2.44
Rot. Bonds6

About 1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide

1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide (PubChem CID 4605488) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide
PubChem CID4605488
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Name1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(SCC(=O)N4CCCC4)nc3c2)CC1
InChIInChI=1S/C27H29N5O4S/c28-24(34)18-10-14-31(15-11-18)25(35)19-8-9-21-22(16-19)29-27(37-17-23(33)30-12-4-5-13-30)32(26(21)36)20-6-2-1-3-7-20/h1-3,6-9,16,18H,4-5,10-15,17H2,(H2,28,34)
InChIKeyVWUOSBZRXXWZCN-UHFFFAOYSA-N
XLogP2.44
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2575065
7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one
CID 23992941
ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate
CID 6615989
1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 2436007
3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-phenylpyrido[2,3-d]pyrimidin-4-one
CID 17441182
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 8661990
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide (CID 4605488) is 1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(SCC(=O)N4CCCC4)nc3c2)CC1.
What is the InChIKey of 1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide?
The InChIKey is VWUOSBZRXXWZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c28-24(34)18-10-14-31(15-11-18)25(35)19-8-9-21-22(16-19)29-27(37-17-23(33)30-12-4-5-13-30)32(26(21)36)20-6-2-1-3-7-20/h1-3,6-9,16,18H,4-5,10-15,17H2,(H2,28,34).
What are the key properties of 1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide?
1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 4605488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).