N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

C22H22N4OS2 — CID 36806971

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
SMILESCc1csc(SCc2ccccc2C(=O)NCCCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C22H22N4OS2/c1-15-13-28-22(24-15)29-14-16-7-2-3-8-17(16)21(27)23-12-6-11-20-25-18-9-4-5-10-19(18)26-20/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,23,27)(H,25,26)
InChIKeyJYEQERGNOGYRLA-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.98
Rot. Bonds8

About N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 36806971) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
PubChem CID36806971
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
SMILESCc1csc(SCc2ccccc2C(=O)NCCCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C22H22N4OS2/c1-15-13-28-22(24-15)29-14-16-7-2-3-8-17(16)21(27)23-12-6-11-20-25-18-9-4-5-10-19(18)26-20/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,23,27)(H,25,26)
InChIKeyJYEQERGNOGYRLA-UHFFFAOYSA-N
XLogP4.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)propyl]-2-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
CID 55470670
N-[3-(1H-benzimidazol-2-yl)propyl]-4-methylbenzamide
CID 134032779
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(3-hydroxypropyl)benzamide
CID 78796351
N-(4-methyl-1,3-thiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 26362259
N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide
CID 122564722
2-amino-N-[3-(1H-benzimidazol-2-yl)propyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669473
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 21008933
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(difluoromethylsulfanyl)benzamide
CID 41478889
3-amino-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylbutanamide;dihydrochloride
CID 120502679
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9123515
N-(2-amino-2-ethylbutyl)-2-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
CID 119641397

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (CID 36806971) is N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is Cc1csc(SCc2ccccc2C(=O)NCCCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is JYEQERGNOGYRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-15-13-28-22(24-15)29-14-16-7-2-3-8-17(16)21(27)23-12-6-11-20-25-18-9-4-5-10-19(18)26-20/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,23,27)(H,25,26).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 422.58 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 36806971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).