1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide

C23H28ClN5O4S — CID 46888194

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
SMILESCOc1ccc(Cl)cc1Cn1nc(C(=O)NCCO)cc1-c1sc(NC(=O)C(C)(C)C)nc1C
InChIInChI=1S/C23H28ClN5O4S/c1-13-19(34-22(26-13)27-21(32)23(2,3)4)17-11-16(20(31)25-8-9-30)28-29(17)12-14-10-15(24)6-7-18(14)33-5/h6-7,10-11,30H,8-9,12H2,1-5H3,(H,25,31)(H,26,27,32)
InChIKeyDYYAZWNOUPHVGB-UHFFFAOYSA-N
MW506.03 g/mol
LogP3.73
Rot. Bonds8

About 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide

1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide (PubChem CID 46888194) has the molecular formula C23H28ClN5O4S and a molecular weight of 506.03 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
PubChem CID46888194
Molecular FormulaC23H28ClN5O4S
Molecular Weight506.03 g/mol
Exact Mass505.16
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
SMILESCOc1ccc(Cl)cc1Cn1nc(C(=O)NCCO)cc1-c1sc(NC(=O)C(C)(C)C)nc1C
InChIInChI=1S/C23H28ClN5O4S/c1-13-19(34-22(26-13)27-21(32)23(2,3)4)17-11-16(20(31)25-8-9-30)28-29(17)12-14-10-15(24)6-7-18(14)33-5/h6-7,10-11,30H,8-9,12H2,1-5H3,(H,25,31)(H,26,27,32)
InChIKeyDYYAZWNOUPHVGB-UHFFFAOYSA-N
XLogP3.73
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.03
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide with MolForge

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Related Compounds

Pyrazole scaffold, 13
CID 25218469
N-[5-[1-[(5-chloro-2-methoxyphenyl)methyl]-5-(morpholine-4-carbonyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 46871622
5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
CID 46221178
1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 46888150
N-[5-[1-[(5-chloro-2-methoxyphenyl)methyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 46888193
N-[5-[5-[(5-chloro-2-methoxyphenyl)methyl]-1-(morpholine-4-carbonyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 145960137
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
CID 46221818
N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 49792745
5-[(5-chloro-2-methoxyphenyl)methyl]-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-1-carboxamide
CID 145954901
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzyl-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 46221820
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(2-hydroxyethyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 46222032
1-[4-[(2-aminopropanoylamino)methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 25216416

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide (CID 46888194) is 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide is COc1ccc(Cl)cc1Cn1nc(C(=O)NCCO)cc1-c1sc(NC(=O)C(C)(C)C)nc1C.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide?
The InChIKey is DYYAZWNOUPHVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O4S/c1-13-19(34-22(26-13)27-21(32)23(2,3)4)17-11-16(20(31)25-8-9-30)28-29(17)12-14-10-15(24)6-7-18(14)33-5/h6-7,10-11,30H,8-9,12H2,1-5H3,(H,25,31)(H,26,27,32).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide?
1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide has a molecular weight of 506.03 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 46888194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).