N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide

C17H16Cl2N4OS — CID 2128440

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide
SMILESCSCC[C@H](NC(=O)c1cnc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H16Cl2N4OS/c1-25-7-6-14(16-21-12-4-2-3-5-13(12)22-16)23-17(24)10-8-11(18)15(19)20-9-10/h2-5,8-9,14H,6-7H2,1H3,(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyWNUOSNPYOUOZAP-AWEZNQCLSA-N
MW395.32 g/mol
LogP4.49
Rot. Bonds6

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide (PubChem CID 2128440) has the molecular formula C17H16Cl2N4OS and a molecular weight of 395.32 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide
PubChem CID2128440
Molecular FormulaC17H16Cl2N4OS
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide
SMILESCSCC[C@H](NC(=O)c1cnc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H16Cl2N4OS/c1-25-7-6-14(16-21-12-4-2-3-5-13(12)22-16)23-17(24)10-8-11(18)15(19)20-9-10/h2-5,8-9,14H,6-7H2,1H3,(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyWNUOSNPYOUOZAP-AWEZNQCLSA-N
XLogP4.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
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]-4-ethylbenzamide
CID 4807139
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(methanesulfonamido)benzamide
CID 46560881
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide
CID 17406192
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-chloro-6-fluorophenyl)acetamide
CID 2089727
N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide
CID 5160385
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide
CID 2549999
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide (CID 2128440) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide is CSCC[C@H](NC(=O)c1cnc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide?
The InChIKey is WNUOSNPYOUOZAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16Cl2N4OS/c1-25-7-6-14(16-21-12-4-2-3-5-13(12)22-16)23-17(24)10-8-11(18)15(19)20-9-10/h2-5,8-9,14H,6-7H2,1H3,(H,21,22)(H,23,24)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide has a molecular weight of 395.32 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide is sourced from PubChem (CID 2128440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).