N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide

C21H22N6OS — CID 91822632

IUPACN-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
SMILESCSCCC(NC(=O)c1cc(-c2cccnc2)n[nH]1)c1nc2ccccc2n1C
InChIInChI=1S/C21H22N6OS/c1-27-19-8-4-3-7-15(19)23-20(27)16(9-11-29-2)24-21(28)18-12-17(25-26-18)14-6-5-10-22-13-14/h3-8,10,12-13,16H,9,11H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyPHBFKUGCQYHXHK-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.58
Rot. Bonds7

About N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide

N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide (PubChem CID 91822632) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
PubChem CID91822632
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC NameN-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
SMILESCSCCC(NC(=O)c1cc(-c2cccnc2)n[nH]1)c1nc2ccccc2n1C
InChIInChI=1S/C21H22N6OS/c1-27-19-8-4-3-7-15(19)23-20(27)16(9-11-29-2)24-21(28)18-12-17(25-26-18)14-6-5-10-22-13-14/h3-8,10,12-13,16H,9,11H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyPHBFKUGCQYHXHK-UHFFFAOYSA-N
XLogP3.58
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 99871339
N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopropanecarboxamide
CID 124862001
N-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-phenylethyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
CID 110204343
3-indol-1-yl-N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 124862718
N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 91821040
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 110205470
N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
CID 124864692
N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 91638736
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 127253061
N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 91639325
2-(5-methoxyindol-1-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 91638880
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide (CID 91822632) is N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide is CSCCC(NC(=O)c1cc(-c2cccnc2)n[nH]1)c1nc2ccccc2n1C.
What is the InChIKey of N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?
The InChIKey is PHBFKUGCQYHXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-27-19-8-4-3-7-15(19)23-20(27)16(9-11-29-2)24-21(28)18-12-17(25-26-18)14-6-5-10-22-13-14/h3-8,10,12-13,16H,9,11H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?
N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide has a molecular weight of 406.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91822632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).