N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide

C28H30N4O2S — CID 42736722

IUPACN-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCc1ccccc1-n1nc(C)c(-c2ccccc2)c1NC(=O)CN(CC(C)C)C(=O)c1cccs1
InChIInChI=1S/C28H30N4O2S/c1-19(2)17-31(28(34)24-15-10-16-35-24)18-25(33)29-27-26(22-12-6-5-7-13-22)21(4)30-32(27)23-14-9-8-11-20(23)3/h5-16,19H,17-18H2,1-4H3,(H,29,33)
InChIKeyHIZKNUFQGYXDJZ-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.95
Rot. Bonds8

About N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide

N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide (PubChem CID 42736722) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
PubChem CID42736722
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC NameN-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCc1ccccc1-n1nc(C)c(-c2ccccc2)c1NC(=O)CN(CC(C)C)C(=O)c1cccs1
InChIInChI=1S/C28H30N4O2S/c1-19(2)17-31(28(34)24-15-10-16-35-24)18-25(33)29-27-26(22-12-6-5-7-13-22)21(4)30-32(27)23-14-9-8-11-20(23)3/h5-16,19H,17-18H2,1-4H3,(H,29,33)
InChIKeyHIZKNUFQGYXDJZ-UHFFFAOYSA-N
XLogP5.95
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 1056433
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3281222
2-methoxy-N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42736732
2-[(3-chlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4988471
N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4216904
N,4-diethyl-N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 4690976
4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3925295
2-[ethyl-[(2-ethylphenyl)carbamoyl]amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 5141767
N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide
CID 42736766
2-[(4-chlorophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4994459
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 5098798
N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 42734974

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide?
The IUPAC name of N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide (CID 42736722) is N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide is Cc1ccccc1-n1nc(C)c(-c2ccccc2)c1NC(=O)CN(CC(C)C)C(=O)c1cccs1.
What is the InChIKey of N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide?
The InChIKey is HIZKNUFQGYXDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-19(2)17-31(28(34)24-15-10-16-35-24)18-25(33)29-27-26(22-12-6-5-7-13-22)21(4)30-32(27)23-14-9-8-11-20(23)3/h5-16,19H,17-18H2,1-4H3,(H,29,33).
What are the key properties of N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide?
N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 42736722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).