ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate

C21H25N5O3S — CID 56555834

IUPACethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)Nc1nc(-c2ccccc2)c(-c2nccn2C)s1)C(C)C
InChIInChI=1S/C21H25N5O3S/c1-5-29-21(28)24-15(13(2)3)19(27)25-20-23-16(14-9-7-6-8-10-14)17(30-20)18-22-11-12-26(18)4/h6-13,15H,5H2,1-4H3,(H,24,28)(H,23,25,27)
InChIKeyQSJIZOBESDKJTH-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.92
Rot. Bonds7

About ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate

ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 56555834) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID56555834
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Nameethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)Nc1nc(-c2ccccc2)c(-c2nccn2C)s1)C(C)C
InChIInChI=1S/C21H25N5O3S/c1-5-29-21(28)24-15(13(2)3)19(27)25-20-23-16(14-9-7-6-8-10-14)17(30-20)18-22-11-12-26(18)4/h6-13,15H,5H2,1-4H3,(H,24,28)(H,23,25,27)
InChIKeyQSJIZOBESDKJTH-UHFFFAOYSA-N
XLogP3.92
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 55516485
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]propanamide
CID 55938803
N-[2-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 55545312
2-(2-amino-2-oxoethoxy)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]benzamide
CID 55514567
N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 75470240
2-(4-methoxyphenyl)sulfanyl-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide
CID 55517376
2-(2-methoxyethoxy)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 56555673
1-(2-ethylphenyl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55517163
2-acetamido-3-(1H-indol-3-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]propanamide
CID 55519700
2,4,5-trimethyl-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]furan-3-carboxamide
CID 75466522
ethyl N-(5-amino-4-phenyl-1,3-thiazol-2-yl)carbamate
CID 58911903
N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylsulfonylbenzamide
CID 55514296

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 56555834) is ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)Nc1nc(-c2ccccc2)c(-c2nccn2C)s1)C(C)C.
What is the InChIKey of ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is QSJIZOBESDKJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-5-29-21(28)24-15(13(2)3)19(27)25-20-23-16(14-9-7-6-8-10-14)17(30-20)18-22-11-12-26(18)4/h6-13,15H,5H2,1-4H3,(H,24,28)(H,23,25,27).
What are the key properties of ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate?
ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 427.53 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56555834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).