N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

C15H16ClN3OS — CID 4686631

IUPACN-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESO=C(CCSCCc1ccccn1)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H16ClN3OS/c16-12-4-5-14(18-11-12)19-15(20)7-10-21-9-6-13-3-1-2-8-17-13/h1-5,8,11H,6-7,9-10H2,(H,18,19,20)
InChIKeyLDVUPDYRBWDIBD-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.43
Rot. Bonds7

About N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (PubChem CID 4686631) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
PubChem CID4686631
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC NameN-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESO=C(CCSCCc1ccccn1)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H16ClN3OS/c16-12-4-5-14(18-11-12)19-15(20)7-10-21-9-6-13-3-1-2-8-17-13/h1-5,8,11H,6-7,9-10H2,(H,18,19,20)
InChIKeyLDVUPDYRBWDIBD-UHFFFAOYSA-N
XLogP3.43
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
CID 5108873
N-(5-chloro-2-pyridinyl)-2-pyridin-2-ylsulfanylacetamide
CID 3918454
(3S)-N-(5-chloro-2-pyridinyl)-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 95339286
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]pyridine
CID 2172820
N-(5-chloro-2-pyridinyl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9456862
(3R)-N-(5-chloro-2-pyridinyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 95282049
N-(5-chloro-2-pyridinyl)-2-[(3-chloro-2-pyridinyl)sulfanyl]acetamide
CID 51319436
N-(5-chloro-2-pyridinyl)-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 2534109
N-(4-chloro-3-methylphenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide
CID 161086705
N,N'-dipyridin-2-ylbutanediamide
CID 3684644
4-(2-aminophenoxy)-N-(5-chloro-2-pyridinyl)butanamide
CID 84551760
2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl chloride
CID 152602540

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (CID 4686631) is N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is O=C(CCSCCc1ccccn1)Nc1ccc(Cl)cn1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The InChIKey is LDVUPDYRBWDIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c16-12-4-5-14(18-11-12)19-15(20)7-10-21-9-6-13-3-1-2-8-17-13/h1-5,8,11H,6-7,9-10H2,(H,18,19,20).
What are the key properties of N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide has a molecular weight of 321.83 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is sourced from PubChem (CID 4686631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).