N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

C24H25ClN4O2S — CID 134016335

IUPACN-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)ccc1N1CCN(C)CC1
InChIInChI=1S/C24H25ClN4O2S/c1-16-14-18(6-8-21(16)29-11-9-28(2)10-12-29)26-23(30)17-5-7-19(25)20(15-17)27-24(31)22-4-3-13-32-22/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyZNPSQKOVPJYQNB-UHFFFAOYSA-N
MW469.01 g/mol
LogP4.97
Rot. Bonds5

About N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 134016335) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID134016335
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC NameN-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)ccc1N1CCN(C)CC1
InChIInChI=1S/C24H25ClN4O2S/c1-16-14-18(6-8-21(16)29-11-9-28(2)10-12-29)26-23(30)17-5-7-19(25)20(15-17)27-24(31)22-4-3-13-32-22/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyZNPSQKOVPJYQNB-UHFFFAOYSA-N
XLogP4.97
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 969199
N-[2-chloro-5-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 78776503
N-[2-chloro-5-[(2,5-dimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26500049
N-[2-chloro-5-[(3,5-dimethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 42994538
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 17102762
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,5-dimethylbenzamide
CID 1295105
N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 34542770
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771
N-[5-(acetamidocarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 43006993
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3262820
N-[5-(azocane-1-carbonyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 51145614

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (CID 134016335) is N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)ccc1N1CCN(C)CC1.
What is the InChIKey of N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is ZNPSQKOVPJYQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-16-14-18(6-8-21(16)29-11-9-28(2)10-12-29)26-23(30)17-5-7-19(25)20(15-17)27-24(31)22-4-3-13-32-22/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 469.01 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 134016335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).