(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide

C18H19N3O2S — CID 94798488

IUPAC(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](Sc1nc2ccccc2o1)C(=O)NCc1cccnc1
InChIInChI=1S/C18H19N3O2S/c1-12(2)16(17(22)20-11-13-6-5-9-19-10-13)24-18-21-14-7-3-4-8-15(14)23-18/h3-10,12,16H,11H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyIETZGJNHPLQMGD-INIZCTEOSA-N
MW341.44 g/mol
LogP3.66
Rot. Bonds6

About (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 94798488) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
PubChem CID94798488
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](Sc1nc2ccccc2o1)C(=O)NCc1cccnc1
InChIInChI=1S/C18H19N3O2S/c1-12(2)16(17(22)20-11-13-6-5-9-19-10-13)24-18-21-14-7-3-4-8-15(14)23-18/h3-10,12,16H,11H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyIETZGJNHPLQMGD-INIZCTEOSA-N
XLogP3.66
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 52518088
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 51127851
(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 52514569
(2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 94799215
(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
3-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 47083681
(2R)-3-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 52510727
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
N-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]quinoline-2-carboxamide
CID 175062008
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide (CID 94798488) is (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide is CC(C)[C@H](Sc1nc2ccccc2o1)C(=O)NCc1cccnc1.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is IETZGJNHPLQMGD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-12(2)16(17(22)20-11-13-6-5-9-19-10-13)24-18-21-14-7-3-4-8-15(14)23-18/h3-10,12,16H,11H2,1-2H3,(H,20,22)/t16-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 341.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 94798488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).