2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one

C19H20N4O2S — CID 137253174

IUPAC2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one
SMILESO=C(c1nc2ccccc2c(=O)[nH]1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C19H20N4O2S/c24-18-15-6-1-2-7-16(15)20-17(21-18)19(25)23-9-4-8-22(10-11-23)13-14-5-3-12-26-14/h1-3,5-7,12H,4,8-11,13H2,(H,20,21,24)
InChIKeyRYTAMFXDCWEMRX-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.33
Rot. Bonds3

About 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one

2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one (PubChem CID 137253174) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one
PubChem CID137253174
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one
SMILESO=C(c1nc2ccccc2c(=O)[nH]1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C19H20N4O2S/c24-18-15-6-1-2-7-16(15)20-17(21-18)19(25)23-9-4-8-22(10-11-23)13-14-5-3-12-26-14/h1-3,5-7,12H,4,8-11,13H2,(H,20,21,24)
InChIKeyRYTAMFXDCWEMRX-UHFFFAOYSA-N
XLogP2.33
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide
CID 137225427
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 62794354
2-(4-acetylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135966308
(5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 74231447
(2-benzyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35385015
4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165423746
3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one
CID 35383754
pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 63006136
(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35383078
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
2-(4-pyridin-2-ylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135877794
2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
CID 135908349

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one (CID 137253174) is 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one is O=C(c1nc2ccccc2c(=O)[nH]1)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one?
The InChIKey is RYTAMFXDCWEMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-18-15-6-1-2-7-16(15)20-17(21-18)19(25)23-9-4-8-22(10-11-23)13-14-5-3-12-26-14/h1-3,5-7,12H,4,8-11,13H2,(H,20,21,24).
What are the key properties of 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one?
2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one has a molecular weight of 368.46 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137253174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).