6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one

C30H34N4O3S — CID 3669254

IUPAC6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)N(Cc1nc(C(=O)N3CCN(CC=Cc4ccccc4)CC3)cs1)C(=O)CO2
InChIInChI=1S/C30H34N4O3S/c1-30(2,3)23-11-12-26-25(18-23)34(28(35)20-37-26)19-27-31-24(21-38-27)29(36)33-16-14-32(15-17-33)13-7-10-22-8-5-4-6-9-22/h4-12,18,21H,13-17,19-20H2,1-3H3
InChIKeyIFDSHOOCNPJKGB-UHFFFAOYSA-N
MW530.69 g/mol
LogP4.84
Rot. Bonds6

About 6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one

6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 3669254) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is 6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID3669254
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC Name6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)N(Cc1nc(C(=O)N3CCN(CC=Cc4ccccc4)CC3)cs1)C(=O)CO2
InChIInChI=1S/C30H34N4O3S/c1-30(2,3)23-11-12-26-25(18-23)34(28(35)20-37-26)19-27-31-24(21-38-27)29(36)33-16-14-32(15-17-33)13-7-10-22-8-5-4-6-9-22/h4-12,18,21H,13-17,19-20H2,1-3H3
InChIKeyIFDSHOOCNPJKGB-UHFFFAOYSA-N
XLogP4.84
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4648127
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4110036
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-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 3373754
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4580292
N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4586031
2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 4048653
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6027284
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methanone
CID 90509872
(5-methyl-1,2-oxazol-3-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1246806
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7283745

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 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) is 6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one is CC(C)(C)c1ccc2c(c1)N(Cc1nc(C(=O)N3CCN(CC=Cc4ccccc4)CC3)cs1)C(=O)CO2.
What is the InChIKey of 6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is IFDSHOOCNPJKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-30(2,3)23-11-12-26-25(18-23)34(28(35)20-37-26)19-27-31-24(21-38-27)29(36)33-16-14-32(15-17-33)13-7-10-22-8-5-4-6-9-22/h4-12,18,21H,13-17,19-20H2,1-3H3.
What are the key properties of 6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one?
6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 530.69 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 3669254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).