(2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide

C18H23N3O2S — CID 97067664

IUPAC(2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide
SMILESC[C@@H](C(=O)Nc1cccc(CSC2CCOCC2)c1)n1cccn1
InChIInChI=1S/C18H23N3O2S/c1-14(21-9-3-8-19-21)18(22)20-16-5-2-4-15(12-16)13-24-17-6-10-23-11-7-17/h2-5,8-9,12,14,17H,6-7,10-11,13H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyCUYZJXWFJUSARV-AWEZNQCLSA-N
MW345.47 g/mol
LogP3.49
Rot. Bonds6

About (2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide

(2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide (PubChem CID 97067664) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide
PubChem CID97067664
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide
SMILESC[C@@H](C(=O)Nc1cccc(CSC2CCOCC2)c1)n1cccn1
InChIInChI=1S/C18H23N3O2S/c1-14(21-9-3-8-19-21)18(22)20-16-5-2-4-15(12-16)13-24-17-6-10-23-11-7-17/h2-5,8-9,12,14,17H,6-7,10-11,13H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyCUYZJXWFJUSARV-AWEZNQCLSA-N
XLogP3.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride
CID 119328938
N-[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 119717845
N-(3-acetamidophenyl)-2-pyrazol-1-ylpropanamide
CID 134060380
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 86961638
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 86961723
3-(2-methylphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961556
N-phenyl-2-pyrazol-1-ylpropanamide
CID 42949018
(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride
CID 119329248
N-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 46432285
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119328941

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide?
The IUPAC name of (2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide (CID 97067664) is (2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide.
What is the SMILES notation for (2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide?
The canonical SMILES for (2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide is C[C@@H](C(=O)Nc1cccc(CSC2CCOCC2)c1)n1cccn1.
What is the InChIKey of (2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide?
The InChIKey is CUYZJXWFJUSARV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-14(21-9-3-8-19-21)18(22)20-16-5-2-4-15(12-16)13-24-17-6-10-23-11-7-17/h2-5,8-9,12,14,17H,6-7,10-11,13H2,1H3,(H,20,22)/t14-/m0/s1.
What are the key properties of (2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide?
(2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide has a molecular weight of 345.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide is sourced from PubChem (CID 97067664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).