(3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

C17H23N3O2S — CID 97068464

IUPAC(3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCc1cc(C)n(-c2ccc(CN(C)[C@H]3CCS(=O)(=O)C3)cc2)n1
InChIInChI=1S/C17H23N3O2S/c1-13-10-14(2)20(18-13)16-6-4-15(5-7-16)11-19(3)17-8-9-23(21,22)12-17/h4-7,10,17H,8-9,11-12H2,1-3H3/t17-/m0/s1
InChIKeyKHOIXMGEUKHHSP-KRWDZBQOSA-N
MW333.46 g/mol
LogP2.11
Rot. Bonds4

About (3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

(3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 97068464) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID97068464
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCc1cc(C)n(-c2ccc(CN(C)[C@H]3CCS(=O)(=O)C3)cc2)n1
InChIInChI=1S/C17H23N3O2S/c1-13-10-14(2)20(18-13)16-6-4-15(5-7-16)11-19(3)17-8-9-23(21,22)12-17/h4-7,10,17H,8-9,11-12H2,1-3H3/t17-/m0/s1
InChIKeyKHOIXMGEUKHHSP-KRWDZBQOSA-N
XLogP2.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 97068464) is (3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is Cc1cc(C)n(-c2ccc(CN(C)[C@H]3CCS(=O)(=O)C3)cc2)n1.
What is the InChIKey of (3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is KHOIXMGEUKHHSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13-10-14(2)20(18-13)16-6-4-15(5-7-16)11-19(3)17-8-9-23(21,22)12-17/h4-7,10,17H,8-9,11-12H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
(3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 333.46 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 97068464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).