N-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide

C26H25ClN4O2S — CID 60574808

IUPACN-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1ccccc1-n1nc(C)c(CN(C)C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1C
InChIInChI=1S/C26H25ClN4O2S/c1-16-8-5-6-9-23(16)31-18(3)20(17(2)29-31)15-30(4)26(33)19-11-12-21(27)22(14-19)28-25(32)24-10-7-13-34-24/h5-14H,15H2,1-4H3,(H,28,32)
InChIKeyYNTCRRVWJFPTIQ-UHFFFAOYSA-N
MW493.03 g/mol
LogP6.04
Rot. Bonds6

About N-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 60574808) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is N-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID60574808
Molecular FormulaC26H25ClN4O2S
Molecular Weight493.03 g/mol
Exact Mass492.14
IUPAC NameN-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1ccccc1-n1nc(C)c(CN(C)C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1C
InChIInChI=1S/C26H25ClN4O2S/c1-16-8-5-6-9-23(16)31-18(3)20(17(2)29-31)15-30(4)26(33)19-11-12-21(27)22(14-19)28-25(32)24-10-7-13-34-24/h5-14H,15H2,1-4H3,(H,28,32)
InChIKeyYNTCRRVWJFPTIQ-UHFFFAOYSA-N
XLogP6.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
N-[2-chloro-5-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 27807443
2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192813
N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 34542770
N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 60557294
N-[2-chloro-5-[(2,5-dimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26500049
N-[2-chloro-5-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 78776503
N-[2-chloro-5-[2-(methylamino)propylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 120827309
(2R)-2-amino-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide
CID 119304754
(2S)-2-amino-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide
CID 119304736
N-[2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 37158645
N-[2-chloro-5-[furan-2-ylmethyl(thiophen-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 27833022

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 60574808) is N-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide is Cc1ccccc1-n1nc(C)c(CN(C)C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1C.
What is the InChIKey of N-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is YNTCRRVWJFPTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-16-8-5-6-9-23(16)31-18(3)20(17(2)29-31)15-30(4)26(33)19-11-12-21(27)22(14-19)28-25(32)24-10-7-13-34-24/h5-14H,15H2,1-4H3,(H,28,32).
What are the key properties of N-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 493.03 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 60574808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).