4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide

C21H21N5OS — CID 30181995

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide
SMILESCC(C)n1nccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H21N5OS/c1-14(2)26-19(11-12-22-26)25-20(27)16-9-7-15(8-10-16)13-28-21-23-17-5-3-4-6-18(17)24-21/h3-12,14H,13H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyOUGURAPRTPMTIJ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.88
Rot. Bonds6

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide (PubChem CID 30181995) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide
PubChem CID30181995
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide
SMILESCC(C)n1nccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H21N5OS/c1-14(2)26-19(11-12-22-26)25-20(27)16-9-7-15(8-10-16)13-28-21-23-17-5-3-4-6-18(17)24-21/h3-12,14H,13H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyOUGURAPRTPMTIJ-UHFFFAOYSA-N
XLogP4.88
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
CID 39683302
4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 112793477
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide
CID 46559415
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
CID 29410900
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-methoxybutyl)benzamide
CID 55724972
N-[4-[2-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46525583
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 24542842
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(diethylamino)ethyl]benzamide
CID 30550229
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 2088527
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(5-morpholin-4-yl-2-pyridinyl)benzamide
CID 47020552
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(benzylideneamino)benzamide
CID 4033164

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide (CID 30181995) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide is CC(C)n1nccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
The InChIKey is OUGURAPRTPMTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-14(2)26-19(11-12-22-26)25-20(27)16-9-7-15(8-10-16)13-28-21-23-17-5-3-4-6-18(17)24-21/h3-12,14H,13H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide has a molecular weight of 391.50 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide is sourced from PubChem (CID 30181995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).