4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one

C26H27N3O3S — CID 3373754

IUPAC4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1nc(C(=O)N3CCC(Cc4ccccc4)CC3)cs1)C(=O)CO2
InChIInChI=1S/C26H27N3O3S/c1-18-7-8-23-22(13-18)29(25(30)16-32-23)15-24-27-21(17-33-24)26(31)28-11-9-20(10-12-28)14-19-5-3-2-4-6-19/h2-8,13,17,20H,9-12,14-16H2,1H3
InChIKeyKMYRQFKAGJTCGI-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.47
Rot. Bonds5

About 4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one

4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one (PubChem CID 3373754) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
PubChem CID3373754
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1nc(C(=O)N3CCC(Cc4ccccc4)CC3)cs1)C(=O)CO2
InChIInChI=1S/C26H27N3O3S/c1-18-7-8-23-22(13-18)29(25(30)16-32-23)15-24-27-21(17-33-24)26(31)28-11-9-20(10-12-28)14-19-5-3-2-4-6-19/h2-8,13,17,20H,9-12,14-16H2,1H3
InChIKeyKMYRQFKAGJTCGI-UHFFFAOYSA-N
XLogP4.47
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7283745
7-methyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4018408
N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4586031
N-(furan-2-ylmethyl)-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 42788043
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 120616229
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone;hydrochloride
CID 120616228
ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 4658038
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]methyl]-6-(2-methylbutan-2-yl)-1,4-benzoxazin-3-one
CID 4145466
4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 4573712
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone
CID 119725047
N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 7416931
6-(4-benzylpiperidine-1-carbonyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 138688286

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one (CID 3373754) is 4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(Cc1nc(C(=O)N3CCC(Cc4ccccc4)CC3)cs1)C(=O)CO2.
What is the InChIKey of 4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is KMYRQFKAGJTCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-18-7-8-23-22(13-18)29(25(30)16-32-23)15-24-27-21(17-33-24)26(31)28-11-9-20(10-12-28)14-19-5-3-2-4-6-19/h2-8,13,17,20H,9-12,14-16H2,1H3.
What are the key properties of 4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one?
4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 461.59 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 3373754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).