ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate

C23H30N4O4S — CID 28956822

IUPACethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2sc(C)nc2C)CCO3)CC1
InChIInChI=1S/C23H30N4O4S/c1-4-30-23(29)26-9-7-25(8-10-26)14-18-5-6-20-19(13-18)15-27(11-12-31-20)22(28)21-16(2)24-17(3)32-21/h5-6,13H,4,7-12,14-15H2,1-3H3
InChIKeyMZIOQNHBHJAGAX-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.07
Rot. Bonds4

About ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 28956822) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate
PubChem CID28956822
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Nameethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2sc(C)nc2C)CCO3)CC1
InChIInChI=1S/C23H30N4O4S/c1-4-30-23(29)26-9-7-25(8-10-26)14-18-5-6-20-19(13-18)15-27(11-12-31-20)22(28)21-16(2)24-17(3)32-21/h5-6,13H,4,7-12,14-15H2,1-3H3
InChIKeyMZIOQNHBHJAGAX-UHFFFAOYSA-N
XLogP3.07
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[4-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 68497905
4-[(2,4-Dimethyl(1,3-thiazol-5-yl))carbonyl]-3-hydroxy-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-3-pyrrolin-2-one
CID 661230
4-[(2,4-Dimethyl(1,3-thiazol-5-yl))carbonyl]-3-hydroxy-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-3-pyrrolin-2-one
CID 661183
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954832
Ethyl 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-(4-methoxybenzyl)piperidine-4-carboxylate
CID 16191959
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 28392649
N-[(2-methoxyphenyl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 45823612
(2-Amino-4-methyl-1,3-thiazol-5-yl)-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethanone
CID 92425467
7-Methyl-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 92425964
4,4-Difluoro-2-methylene-5-morpholino-5-oxopentyl 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate
CID 168720271
1-[4-({4-Methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl}carbonyl)piperazin-1-yl]ethanone
CID 42535517
Ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
CID 2813195

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate (CID 28956822) is ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2sc(C)nc2C)CCO3)CC1.
What is the InChIKey of ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate?
The InChIKey is MZIOQNHBHJAGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-4-30-23(29)26-9-7-25(8-10-26)14-18-5-6-20-19(13-18)15-27(11-12-31-20)22(28)21-16(2)24-17(3)32-21/h5-6,13H,4,7-12,14-15H2,1-3H3.
What are the key properties of ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 28956822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).