(2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide

C16H18ClN3OS — CID 94799215

IUPAC(2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](Sc1ncccc1Cl)C(=O)NCc1cccnc1
InChIInChI=1S/C16H18ClN3OS/c1-11(2)14(22-16-13(17)6-4-8-19-16)15(21)20-10-12-5-3-7-18-9-12/h3-9,11,14H,10H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyPFTTXDICLOXFJT-AWEZNQCLSA-N
MW335.86 g/mol
LogP3.56
Rot. Bonds6

About (2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide

(2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 94799215) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
PubChem CID94799215
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name(2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](Sc1ncccc1Cl)C(=O)NCc1cccnc1
InChIInChI=1S/C16H18ClN3OS/c1-11(2)14(22-16-13(17)6-4-8-19-16)15(21)20-10-12-5-3-7-18-9-12/h3-9,11,14H,10H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyPFTTXDICLOXFJT-AWEZNQCLSA-N
XLogP3.56
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 95252902
3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 51127867
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 51097965
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 94798488
3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 51097964
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
(2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 52518088
(2R)-3-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 52510727
3-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 47083681
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 51097969
(2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 94341800
3-methyl-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)butanamide
CID 110316795

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of (2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide (CID 94799215) is (2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide is CC(C)[C@H](Sc1ncccc1Cl)C(=O)NCc1cccnc1.
What is the InChIKey of (2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is PFTTXDICLOXFJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-11(2)14(22-16-13(17)6-4-8-19-16)15(21)20-10-12-5-3-7-18-9-12/h3-9,11,14H,10H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
(2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 335.86 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 94799215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).