N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C20H17ClN2O3S — CID 7207758

IUPACN-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17ClN2O3S/c1-12-18(27-20(23-12)13-2-5-15(21)6-3-13)8-9-22-19(24)14-4-7-16-17(10-14)26-11-25-16/h2-7,10H,8-9,11H2,1H3,(H,22,24)
InChIKeyALSJNXQSVJKJHO-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.47
Rot. Bonds5

About N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 7207758) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID7207758
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC NameN-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17ClN2O3S/c1-12-18(27-20(23-12)13-2-5-15(21)6-3-13)8-9-22-19(24)14-4-7-16-17(10-14)26-11-25-16/h2-7,10H,8-9,11H2,1H3,(H,22,24)
InChIKeyALSJNXQSVJKJHO-UHFFFAOYSA-N
XLogP4.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]benzamide
CID 7222771
3-chloro-N-[2-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]benzamide
CID 7207716
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide
CID 7518028
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide
CID 20965668
N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110743024
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 7517999
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 7518001
3,4-dimethyl-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]benzamide
CID 7502972
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-ethoxyacetamide
CID 7518024
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-N'-(3,5-dimethylphenyl)oxamide
CID 20965682
N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110285051

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 7207758) is N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide is Cc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ALSJNXQSVJKJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-12-18(27-20(23-12)13-2-5-15(21)6-3-13)8-9-22-19(24)14-4-7-16-17(10-14)26-11-25-16/h2-7,10H,8-9,11H2,1H3,(H,22,24).
What are the key properties of N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 400.89 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7207758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).