4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one

C24H23ClN4O3S — CID 4580292

IUPAC4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1nc(C(=O)N2CCN(c3ccccc3Cl)CC2)cs1
InChIInChI=1S/C24H23ClN4O3S/c1-16-6-7-20-21(12-16)32-14-23(30)29(20)13-22-26-18(15-33-22)24(31)28-10-8-27(9-11-28)19-5-3-2-4-17(19)25/h2-7,12,15H,8-11,13-14H2,1H3
InChIKeyQHCCSGVKNITECQ-UHFFFAOYSA-N
MW482.99 g/mol
LogP3.99
Rot. Bonds4

About 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one

4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one (PubChem CID 4580292) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
PubChem CID4580292
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC Name4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1nc(C(=O)N2CCN(c3ccccc3Cl)CC2)cs1
InChIInChI=1S/C24H23ClN4O3S/c1-16-6-7-20-21(12-16)32-14-23(30)29(20)13-22-26-18(15-33-22)24(31)28-10-8-27(9-11-28)19-5-3-2-4-17(19)25/h2-7,12,15H,8-11,13-14H2,1H3
InChIKeyQHCCSGVKNITECQ-UHFFFAOYSA-N
XLogP3.99
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 3640515
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4221499
4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 3373754
N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 7416931
7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
CID 3552821
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 5055436
6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 3669254
N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4586031
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7283745
4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4672436
4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4002457

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one (CID 4580292) is 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)OCC(=O)N2Cc1nc(C(=O)N2CCN(c3ccccc3Cl)CC2)cs1.
What is the InChIKey of 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The InChIKey is QHCCSGVKNITECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-16-6-7-20-21(12-16)32-14-23(30)29(20)13-22-26-18(15-33-22)24(31)28-10-8-27(9-11-28)19-5-3-2-4-17(19)25/h2-7,12,15H,8-11,13-14H2,1H3.
What are the key properties of 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one has a molecular weight of 482.99 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 4580292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).