N-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide

C25H24N6OS — CID 44525057

IUPACN-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCCNCc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1
InChIInChI=1S/C25H24N6OS/c1-31-21(12-13-28-31)25(32)27-15-14-26-16-17-6-8-18(9-7-17)22-10-11-23(33-22)24-29-19-4-2-3-5-20(19)30-24/h2-13,26H,14-16H2,1H3,(H,27,32)(H,29,30)
InChIKeyWOZAXQWRUJXNRT-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.21
Rot. Bonds8

About N-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide

N-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 44525057) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is N-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide
PubChem CID44525057
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC NameN-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCCNCc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1
InChIInChI=1S/C25H24N6OS/c1-31-21(12-13-28-31)25(32)27-15-14-26-16-17-6-8-18(9-7-17)22-10-11-23(33-22)24-29-19-4-2-3-5-20(19)30-24/h2-13,26H,14-16H2,1H3,(H,27,32)(H,29,30)
InChIKeyWOZAXQWRUJXNRT-UHFFFAOYSA-N
XLogP4.21
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44525058
1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine
CID 44525147
4-[2-[4-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine
CID 44526507
2-methyl-N-[2-(4-methylphenyl)ethyl]pyrazole-3-carboxamide
CID 112528913
N-[(4-hydroxyphenyl)methyl]-2-methylpyrazole-3-carboxamide
CID 113228891
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-2-methylpyrazole-3-carboxamide
CID 97211410
2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
CID 44530526
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]ethanamine
CID 44524235
4-(1H-benzimidazol-2-yl)-N-butylbenzamide
CID 100577263
4-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)benzamide
CID 100577407
1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 44524598
2-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 174965768

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide (CID 44525057) is N-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NCCNCc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1.
What is the InChIKey of N-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is WOZAXQWRUJXNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-31-21(12-13-28-31)25(32)27-15-14-26-16-17-6-8-18(9-7-17)22-10-11-23(33-22)24-29-19-4-2-3-5-20(19)30-24/h2-13,26H,14-16H2,1H3,(H,27,32)(H,29,30).
What are the key properties of N-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide?
N-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 456.58 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44525057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).