N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

C20H21N3O2S2 — CID 49340132

IUPACN-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1csc(-c2cccs2)n1
InChIInChI=1S/C20H21N3O2S2/c1-12(2)10-21-18(24)14-6-7-15(13(3)9-14)22-19(25)16-11-27-20(23-16)17-5-4-8-26-17/h4-9,11-12H,10H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyQCQAVOTZBIKQJZ-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.82
Rot. Bonds6

About N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 49340132) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
PubChem CID49340132
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC NameN-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1csc(-c2cccs2)n1
InChIInChI=1S/C20H21N3O2S2/c1-12(2)10-21-18(24)14-6-7-15(13(3)9-14)22-19(25)16-11-27-20(23-16)17-5-4-8-26-17/h4-9,11-12H,10H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyQCQAVOTZBIKQJZ-UHFFFAOYSA-N
XLogP4.82
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119760388
3-methyl-N-(2-methylpropyl)-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]benzamide
CID 49433378
3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 49340061
methyl 4-methyl-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate
CID 9047543
N-(5-fluoro-2-methylphenyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 9045051
N-[2-(2-methylpropoxy)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 55887676
3-methoxy-N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 122159202
N-(2-ethylphenyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 9047021
3,4-dimethyl-N-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 7694174
2-amino-N-[4-(ethylcarbamoyl)-2-methylphenyl]-1,3-thiazole-4-carboxamide
CID 62787362
N-(3-amino-2-hydroxy-3-oxopropyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 107260979
2-thiophen-2-yl-N-(2,3,4-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 27826298

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (CID 49340132) is N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1csc(-c2cccs2)n1.
What is the InChIKey of N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is QCQAVOTZBIKQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-12(2)10-21-18(24)14-6-7-15(13(3)9-14)22-19(25)16-11-27-20(23-16)17-5-4-8-26-17/h4-9,11-12H,10H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 49340132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).