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

C17H23N3O2S — CID 99937969

IUPAC(3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCc1cc(C)n(-c2cccc(CN(C)[C@@H]3CCS(=O)(=O)C3)c2)n1
InChIInChI=1S/C17H23N3O2S/c1-13-9-14(2)20(18-13)16-6-4-5-15(10-16)11-19(3)17-7-8-23(21,22)12-17/h4-6,9-10,17H,7-8,11-12H2,1-3H3/t17-/m1/s1
InChIKeyBFXOCIILPMBDJZ-QGZVFWFLSA-N
MW333.46 g/mol
LogP2.11
Rot. Bonds4

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

(3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 99937969) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID99937969
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCc1cc(C)n(-c2cccc(CN(C)[C@@H]3CCS(=O)(=O)C3)c2)n1
InChIInChI=1S/C17H23N3O2S/c1-13-9-14(2)20(18-13)16-6-4-5-15(10-16)11-19(3)17-7-8-23(21,22)12-17/h4-6,9-10,17H,7-8,11-12H2,1-3H3/t17-/m1/s1
InChIKeyBFXOCIILPMBDJZ-QGZVFWFLSA-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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Related Compounds

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide
CID 43648754
N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine
CID 62427604
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 43817865
N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1-(oxolan-3-yl)methanamine
CID 77095526
(3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol
CID 26331650
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-1-(3-methylphenyl)pyrazole-3-carboxamide
CID 110372840
N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]acetamide
CID 97274352
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55304653
N-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 80656296
N-methyl-1,1-dioxo-N-(quinolin-6-ylmethyl)thiolan-3-amine
CID 46981762
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27293186
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 121499311

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 99937969) is (3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is Cc1cc(C)n(-c2cccc(CN(C)[C@@H]3CCS(=O)(=O)C3)c2)n1.
What is the InChIKey of (3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is BFXOCIILPMBDJZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13-9-14(2)20(18-13)16-6-4-5-15(10-16)11-19(3)17-7-8-23(21,22)12-17/h4-6,9-10,17H,7-8,11-12H2,1-3H3/t17-/m1/s1.
What are the key properties of (3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
(3R)-N-[[3-(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 (3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 99937969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).