N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

C18H16N6O3S — CID 19496603

IUPACN-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1csc(C(=O)Nc2nc3ccccc3n2C)c1
InChIInChI=1S/C18H16N6O3S/c1-11-7-16(24(26)27)21-23(11)9-12-8-15(28-10-12)17(25)20-18-19-13-5-3-4-6-14(13)22(18)2/h3-8,10H,9H2,1-2H3,(H,19,20,25)
InChIKeyRBAXMJMSXYCFET-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.35
Rot. Bonds5

About N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19496603) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
PubChem CID19496603
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC NameN-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1csc(C(=O)Nc2nc3ccccc3n2C)c1
InChIInChI=1S/C18H16N6O3S/c1-11-7-16(24(26)27)21-23(11)9-12-8-15(28-10-12)17(25)20-18-19-13-5-3-4-6-14(13)22(18)2/h3-8,10H,9H2,1-2H3,(H,19,20,25)
InChIKeyRBAXMJMSXYCFET-UHFFFAOYSA-N
XLogP3.35
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496602
N-(2,5-difluorophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496597
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496618
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496619
4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide
CID 19494936
N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565850
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496649
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496642
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496641
N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 831829
N-(4-acetamidophenyl)-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
CID 4865570
4-[(4-methylphenoxy)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide
CID 19493010

Frequently Asked Questions

What is the IUPAC name of N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19496603) is N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is Cc1cc([N+](=O)[O-])nn1Cc1csc(C(=O)Nc2nc3ccccc3n2C)c1.
What is the InChIKey of N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is RBAXMJMSXYCFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-11-7-16(24(26)27)21-23(11)9-12-8-15(28-10-12)17(25)20-18-19-13-5-3-4-6-14(13)22(18)2/h3-8,10H,9H2,1-2H3,(H,19,20,25).
What are the key properties of N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19496603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).