(3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine

C17H23N3O2S — CID 94016846

IUPAC(3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine
SMILESCCCN(Cc1ccc(-n2cccn2)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O2S/c1-2-10-19(17-8-12-23(21,22)14-17)13-15-4-6-16(7-5-15)20-11-3-9-18-20/h3-7,9,11,17H,2,8,10,12-14H2,1H3/t17-/m0/s1
InChIKeyNQOBEEPFSHYKPK-KRWDZBQOSA-N
MW333.46 g/mol
LogP2.27
Rot. Bonds6

About (3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine

(3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine (PubChem CID 94016846) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine
PubChem CID94016846
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine
SMILESCCCN(Cc1ccc(-n2cccn2)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O2S/c1-2-10-19(17-8-12-23(21,22)14-17)13-15-4-6-16(7-5-15)20-11-3-9-18-20/h3-7,9,11,17H,2,8,10,12-14H2,1H3/t17-/m0/s1
InChIKeyNQOBEEPFSHYKPK-KRWDZBQOSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine?
The IUPAC name of (3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine (CID 94016846) is (3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine.
What is the SMILES notation for (3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine?
The canonical SMILES for (3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine is CCCN(Cc1ccc(-n2cccn2)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine?
The InChIKey is NQOBEEPFSHYKPK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-2-10-19(17-8-12-23(21,22)14-17)13-15-4-6-16(7-5-15)20-11-3-9-18-20/h3-7,9,11,17H,2,8,10,12-14H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine?
(3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine has a molecular weight of 333.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 94016846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).