2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide

C12H19N3OS2 — CID 97239921

IUPAC2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@H]1CSCCS1)c1cnn(C)c1
InChIInChI=1S/C12H19N3OS2/c1-9(10-6-13-15(2)7-10)14-12(16)5-11-8-17-3-4-18-11/h6-7,9,11H,3-5,8H2,1-2H3,(H,14,16)/t9-,11+/m1/s1
InChIKeyPVABIWZLQSTNOV-KOLCDFICSA-N
MW285.44 g/mol
LogP1.84
Rot. Bonds4

About 2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide

2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide (PubChem CID 97239921) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide
PubChem CID97239921
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@H]1CSCCS1)c1cnn(C)c1
InChIInChI=1S/C12H19N3OS2/c1-9(10-6-13-15(2)7-10)14-12(16)5-11-8-17-3-4-18-11/h6-7,9,11H,3-5,8H2,1-2H3,(H,14,16)/t9-,11+/m1/s1
InChIKeyPVABIWZLQSTNOV-KOLCDFICSA-N
XLogP1.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-methylpyrazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119939022
3,3-dimethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 45147216
2-methoxy-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 110470530
2-(1-methylcyclohexyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 97241002
(2S)-2-(hydroxymethyl)-N-[1-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 111507028
N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 97347944
3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 120532107
N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3-pyridin-2-ylpropanamide
CID 124567895
(2S)-2-(2-methylpropyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]piperidine-1-carboxamide
CID 97080755
1-cyclohexyl-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 35276366
2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 110472970
1-(3-hydroxybutyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111507032

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide (CID 97239921) is 2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide is C[C@@H](NC(=O)C[C@H]1CSCCS1)c1cnn(C)c1.
What is the InChIKey of 2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide?
The InChIKey is PVABIWZLQSTNOV-KOLCDFICSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-9(10-6-13-15(2)7-10)14-12(16)5-11-8-17-3-4-18-11/h6-7,9,11H,3-5,8H2,1-2H3,(H,14,16)/t9-,11+/m1/s1.
What are the key properties of 2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide?
2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide has a molecular weight of 285.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 97239921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).