N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide

C17H21N3O2S — CID 97083267

IUPACN-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccn(-c2ccccc2)n1)NC[C@@H]1CCCO1
InChIInChI=1S/C17H21N3O2S/c21-17(18-11-16-7-4-10-22-16)13-23-12-14-8-9-20(19-14)15-5-2-1-3-6-15/h1-3,5-6,8-9,16H,4,7,10-13H2,(H,18,21)/t16-/m0/s1
InChIKeyDHJRKUKVQUFOGS-INIZCTEOSA-N
MW331.44 g/mol
LogP2.40
Rot. Bonds7

About N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide

N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide (PubChem CID 97083267) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide
PubChem CID97083267
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccn(-c2ccccc2)n1)NC[C@@H]1CCCO1
InChIInChI=1S/C17H21N3O2S/c21-17(18-11-16-7-4-10-22-16)13-23-12-14-8-9-20(19-14)15-5-2-1-3-6-15/h1-3,5-6,8-9,16H,4,7,10-13H2,(H,18,21)/t16-/m0/s1
InChIKeyDHJRKUKVQUFOGS-INIZCTEOSA-N
XLogP2.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 71933095
N-(oxolan-2-ylmethyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 47006892
(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-(1-phenylpyrazol-3-yl)oxypropanamide
CID 100819925
2-[1-(3-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92880086
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 2969276
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703402
2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 82177610
N-(oxolan-2-ylmethyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 2999669
2-indol-1-yl-N-(oxolan-2-ylmethyl)acetamide
CID 5125884
2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7334040
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 133200042
1-(3-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 94676392

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide (CID 97083267) is N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide is O=C(CSCc1ccn(-c2ccccc2)n1)NC[C@@H]1CCCO1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide?
The InChIKey is DHJRKUKVQUFOGS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-17(18-11-16-7-4-10-22-16)13-23-12-14-8-9-20(19-14)15-5-2-1-3-6-15/h1-3,5-6,8-9,16H,4,7,10-13H2,(H,18,21)/t16-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide?
N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide has a molecular weight of 331.44 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 97083267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).