4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide

C19H20N4O2S — CID 137225427

IUPAC4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide
SMILESO=C(N[C@@H]1CCCN(Cc2cccs2)C1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H20N4O2S/c24-18-15-7-1-2-8-16(15)21-17(22-18)19(25)20-13-5-3-9-23(11-13)12-14-6-4-10-26-14/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,20,25)(H,21,22,24)/t13-/m1/s1
InChIKeyACECLTBJBUUGEG-CYBMUJFWSA-N
MW368.46 g/mol
LogP2.38
Rot. Bonds4

About 4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide

4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide (PubChem CID 137225427) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide
PubChem CID137225427
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide
SMILESO=C(N[C@@H]1CCCN(Cc2cccs2)C1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H20N4O2S/c24-18-15-7-1-2-8-16(15)21-17(22-18)19(25)20-13-5-3-9-23(11-13)12-14-6-4-10-26-14/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,20,25)(H,21,22,24)/t13-/m1/s1
InChIKeyACECLTBJBUUGEG-CYBMUJFWSA-N
XLogP2.38
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one
CID 137253174
N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
CID 74247458
4-methyl-2-propan-2-yl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
CID 72909192
5-acetyl-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]thiophene-3-carboxamide
CID 97438421
5-oxo-5-phenyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pentanamide
CID 131905750
2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid
CID 131904569
4-oxo-N-(4-pyrazol-1-ylcyclohexyl)-3H-quinazoline-2-carboxamide
CID 175644530
6-fluoro-2-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazolin-4-one
CID 137299508
N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]azepane-1-sulfonamide
CID 131895476
4-(3-hydroxy-3-methylbutyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]benzamide
CID 56911223
4-oxo-N-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]-3H-quinazoline-2-carboxamide
CID 136776065
5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]furan-2-carboxamide
CID 131889341

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide?
The IUPAC name of 4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide (CID 137225427) is 4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide.
What is the SMILES notation for 4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide?
The canonical SMILES for 4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide is O=C(N[C@@H]1CCCN(Cc2cccs2)C1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide?
The InChIKey is ACECLTBJBUUGEG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-18-15-7-1-2-8-16(15)21-17(22-18)19(25)20-13-5-3-9-23(11-13)12-14-6-4-10-26-14/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,20,25)(H,21,22,24)/t13-/m1/s1.
What are the key properties of 4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide?
4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 137225427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).