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

C21H22N2O2S2 — CID 55550967

IUPACN-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(C(=O)c2csc(-c3ccsc3)n2)C(C)C2CC2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-14(16-5-6-16)23(11-15-3-7-18(25-2)8-4-15)21(24)19-13-27-20(22-19)17-9-10-26-12-17/h3-4,7-10,12-14,16H,5-6,11H2,1-2H3
InChIKeyCACWLNPXHJUJPG-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.32
Rot. Bonds7

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

N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 55550967) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
PubChem CID55550967
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC NameN-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(C(=O)c2csc(-c3ccsc3)n2)C(C)C2CC2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-14(16-5-6-16)23(11-15-3-7-18(25-2)8-4-15)21(24)19-13-27-20(22-19)17-9-10-26-12-17/h3-4,7-10,12-14,16H,5-6,11H2,1-2H3
InChIKeyCACWLNPXHJUJPG-UHFFFAOYSA-N
XLogP5.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 55670905
3-bromo-N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 55762149
N-benzyl-2-(4-methoxyphenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 24609849
N-(1-cyclopropylethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 17458448
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522758
N-(2-cyclopropyl-2-hydroxyethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 55170247
N-benzyl-N-(1-morpholin-4-ylpropan-2-yl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 56501664
2-(aminomethyl)-N-benzyl-N-(1-cyclopropylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119679047
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129846
2-(2-aminoethyl)-N-benzyl-N-(1-cyclopropylethyl)-1,3-thiazole-4-carboxamide
CID 120617054
N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55552254
N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 55552023

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide (CID 55550967) is N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide is COc1ccc(CN(C(=O)c2csc(-c3ccsc3)n2)C(C)C2CC2)cc1.
What is the InChIKey of N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is CACWLNPXHJUJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-14(16-5-6-16)23(11-15-3-7-18(25-2)8-4-15)21(24)19-13-27-20(22-19)17-9-10-26-12-17/h3-4,7-10,12-14,16H,5-6,11H2,1-2H3.
What are the key properties of N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 55550967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).