(3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine

C17H23N3O2S — CID 95618032

IUPAC(3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine
SMILESCCCN(Cn1ccc(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O2S/c1-2-10-19(16-9-12-23(21,22)13-16)14-20-11-8-17(18-20)15-6-4-3-5-7-15/h3-8,11,16H,2,9-10,12-14H2,1H3/t16-/m1/s1
InChIKeyBYINPSGGBORBLX-MRXNPFEDSA-N
MW333.46 g/mol
LogP2.41
Rot. Bonds6

About (3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine

(3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine (PubChem CID 95618032) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine.

Molecular Properties

Compound Name(3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine
PubChem CID95618032
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine
SMILESCCCN(Cn1ccc(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O2S/c1-2-10-19(16-9-12-23(21,22)13-16)14-20-11-8-17(18-20)15-6-4-3-5-7-15/h3-8,11,16H,2,9-10,12-14H2,1H3/t16-/m1/s1
InChIKeyBYINPSGGBORBLX-MRXNPFEDSA-N
XLogP2.41
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 25488812
5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione
CID 42933840
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25360914
(3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine
CID 97238815
2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 25357185
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503194
2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 25328725
5-(2-chlorophenyl)-2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 24605582
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7895560
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
CID 111110027

Frequently Asked Questions

What is the IUPAC name of (3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine?
The IUPAC name of (3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine (CID 95618032) is (3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine.
What is the SMILES notation for (3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine?
The canonical SMILES for (3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine is CCCN(Cn1ccc(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine?
The InChIKey is BYINPSGGBORBLX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-2-10-19(16-9-12-23(21,22)13-16)14-20-11-8-17(18-20)15-6-4-3-5-7-15/h3-8,11,16H,2,9-10,12-14H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine?
(3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine has a molecular weight of 333.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine is sourced from PubChem (CID 95618032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).