N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C18H22N4O3S — CID 3236555

IUPACN-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCCN1CCCC1=O
InChIInChI=1S/C18H22N4O3S/c23-15(19-9-4-11-21-10-3-7-16(21)24)8-12-22-17(25)13-5-1-2-6-14(13)20-18(22)26/h1-2,5-6H,3-4,7-12H2,(H,19,23)(H,20,26)
InChIKeyXSBNPJOARLGOQU-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.58
Rot. Bonds7

About N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 3236555) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID3236555
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCCN1CCCC1=O
InChIInChI=1S/C18H22N4O3S/c23-15(19-9-4-11-21-10-3-7-16(21)24)8-12-22-17(25)13-5-1-2-6-14(13)20-18(22)26/h1-2,5-6H,3-4,7-12H2,(H,19,23)(H,20,26)
InChIKeyXSBNPJOARLGOQU-UHFFFAOYSA-N
XLogP1.58
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Quinazolinedione
CID 64048
Altanserin
CID 3033677
3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
CID 78766
2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
2-Mercapto-4(3H)-quinazolinone
CID 683940
2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
Glycosmicine
CID 11788
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
4-butyl-1-sulfanyl-4H,5H-(1,2,4)triazolo(4,3-a)quinazolin-5-one
CID 2120114
2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 3236555) is N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCCN1CCCC1=O.
What is the InChIKey of N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is XSBNPJOARLGOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-15(19-9-4-11-21-10-3-7-16(21)24)8-12-22-17(25)13-5-1-2-6-14(13)20-18(22)26/h1-2,5-6H,3-4,7-12H2,(H,19,23)(H,20,26).
What are the key properties of N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 374.47 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 3236555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).