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

C23H26N4O2S — CID 24550650

IUPAC3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H26N4O2S/c28-21(11-14-27-22(29)19-5-1-2-6-20(19)25-23(27)30)24-15-17-7-9-18(10-8-17)16-26-12-3-4-13-26/h1-2,5-10H,3-4,11-16H2,(H,24,28)(H,25,30)
InChIKeyZYEAUHLGEUTIJU-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.36
Rot. Bonds7

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

3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 24550650) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID24550650
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H26N4O2S/c28-21(11-14-27-22(29)19-5-1-2-6-20(19)25-23(27)30)24-15-17-7-9-18(10-8-17)16-26-12-3-4-13-26/h1-2,5-10H,3-4,11-16H2,(H,24,28)(H,25,30)
InChIKeyZYEAUHLGEUTIJU-UHFFFAOYSA-N
XLogP3.36
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.36
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

6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide
CID 31645007
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]hexanamide
CID 24551341
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3621360
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 27887414
N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3367901
methyl 4-oxo-3-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585782
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 27760595
N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 37359882
N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide
CID 24665687

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 24550650) is 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is ZYEAUHLGEUTIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c28-21(11-14-27-22(29)19-5-1-2-6-20(19)25-23(27)30)24-15-17-7-9-18(10-8-17)16-26-12-3-4-13-26/h1-2,5-10H,3-4,11-16H2,(H,24,28)(H,25,30).
What are the key properties of 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 422.55 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 24550650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).