N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide

C19H19N3O3S — CID 17406192

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide
SMILESCSCCC(NC(=O)c1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19N3O3S/c1-26-9-8-15(18-20-13-4-2-3-5-14(13)21-18)22-19(23)12-6-7-16-17(10-12)25-11-24-16/h2-7,10,15H,8-9,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyCNZOZZAQEAQDKG-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.52
Rot. Bonds6

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 17406192) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide
PubChem CID17406192
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide
SMILESCSCCC(NC(=O)c1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19N3O3S/c1-26-9-8-15(18-20-13-4-2-3-5-14(13)21-18)22-19(23)12-6-7-16-17(10-12)25-11-24-16/h2-7,10,15H,8-9,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyCNZOZZAQEAQDKG-UHFFFAOYSA-N
XLogP3.52
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide
CID 86207006
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 25371869
N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide
CID 96568651
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-fluoropyridine-3-carboxamide
CID 99624790
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-fluoropyridine-3-carboxamide
CID 99624788
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(methanesulfonamido)benzamide
CID 46560881
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide
CID 2128440
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-cyclopropyl-1,2-oxazole-5-carboxamide
CID 125141542
3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide
CID 2515814
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide
CID 2549999

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide (CID 17406192) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide is CSCCC(NC(=O)c1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CNZOZZAQEAQDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-26-9-8-15(18-20-13-4-2-3-5-14(13)21-18)22-19(23)12-6-7-16-17(10-12)25-11-24-16/h2-7,10,15H,8-9,11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 17406192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).