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

C22H22N4O3S — CID 37359882

IUPACN-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C22H22N4O3S/c27-19(10-12-26-21(29)17-7-1-2-8-18(17)24-22(26)30)23-16-6-3-5-15(13-16)14-25-11-4-9-20(25)28/h1-3,5-8,13H,4,9-12,14H2,(H,23,27)(H,24,30)
InChIKeyOGKAWAVYHFKNPW-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.21
Rot. Bonds6

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

N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 37359882) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID37359882
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C22H22N4O3S/c27-19(10-12-26-21(29)17-7-1-2-8-18(17)24-22(26)30)23-16-6-3-5-15(13-16)14-25-11-4-9-20(25)28/h1-3,5-8,13H,4,9-12,14H2,(H,23,27)(H,24,30)
InChIKeyOGKAWAVYHFKNPW-UHFFFAOYSA-N
XLogP3.21
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.21
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-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]hexanamide
CID 37359459
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N-(3-chlorophenyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4973826
3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
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3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903112
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 30291578
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide
CID 26110972
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 24576130
3-(4-ethylphenyl)-N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]propanamide
CID 49360216
N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 37359882) is N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(CN2CCCC2=O)c1.
What is the InChIKey of N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is OGKAWAVYHFKNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-19(10-12-26-21(29)17-7-1-2-8-18(17)24-22(26)30)23-16-6-3-5-15(13-16)14-25-11-4-9-20(25)28/h1-3,5-8,13H,4,9-12,14H2,(H,23,27)(H,24,30).
What are the key properties of N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 422.51 g/mol, XLogP of 3.21, 6 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)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 37359882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).