1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C27H36N6O4S — CID 6616193

IUPAC1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2)CC1
InChIInChI=1S/C27H36N6O4S/c28-25(37)27(32-13-2-1-3-14-32)9-16-31(17-10-27)23(35)19-7-8-20-21(18-19)29-26(38)33(24(20)36)15-5-12-30-11-4-6-22(30)34/h7-8,18H,1-6,9-17H2,(H2,28,37)(H,29,38)
InChIKeyOTIQAAMLJNEDOY-UHFFFAOYSA-N
MW540.69 g/mol
LogP2.02
Rot. Bonds7

About 1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 6616193) has the molecular formula C27H36N6O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is 1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID6616193
Molecular FormulaC27H36N6O4S
Molecular Weight540.69 g/mol
Exact Mass540.25
IUPAC Name1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2)CC1
InChIInChI=1S/C27H36N6O4S/c28-25(37)27(32-13-2-1-3-14-32)9-16-31(17-10-27)23(35)19-7-8-20-21(18-19)29-26(38)33(24(20)36)15-5-12-30-11-4-6-22(30)34/h7-8,18H,1-6,9-17H2,(H2,28,37)(H,29,38)
InChIKeyOTIQAAMLJNEDOY-UHFFFAOYSA-N
XLogP2.02
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(piperidin-1-yl)ethyl]-2-sulfanylquinazolin-4(3H)-one
CID 935390
Pelanserin
CID 65435
3-(3-fluorobenzyl)-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196629
3-(4-fluorobenzyl)-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196630
3-cyclohexyl-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196633
3-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-phenyl-2,3-dihydro-4(1H)-quinazolinone
CID 2813225
2-(4-Methylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-dihydroquinazolin-4-one
CID 2815279
3-[3-(4-methylpiperidin-1-yl)propyl]-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 804867
1,3-bis[2-oxo-2-(piperidin-1-yl)ethyl]quinazoline-2,4(1H,3H)-dione
CID 1091547
3-[2-(4-benzyl-1-piperazinyl)ethyl]-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
CID 1243401
3-[3-(4-phenylpiperazin-1-yl)propyl]-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 1243678
3-[3-(4-benzylpiperidin-1-yl)propyl]-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 1264233

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 6616193) is 1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide is NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2)CC1.
What is the InChIKey of 1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is OTIQAAMLJNEDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4S/c28-25(37)27(32-13-2-1-3-14-32)9-16-31(17-10-27)23(35)19-7-8-20-21(18-19)29-26(38)33(24(20)36)15-5-12-30-11-4-6-22(30)34/h7-8,18H,1-6,9-17H2,(H2,28,37)(H,29,38).
What are the key properties of 1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 6616193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).