(1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine

C18H21FN2O2S — CID 129433473

IUPAC(1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine
SMILESCc1cc([C@H](NC[C@H]2CCCS2(=O)=O)c2cccnc2)ccc1F
InChIInChI=1S/C18H21FN2O2S/c1-13-10-14(6-7-17(13)19)18(15-4-2-8-20-11-15)21-12-16-5-3-9-24(16,22)23/h2,4,6-8,10-11,16,18,21H,3,5,9,12H2,1H3/t16-,18+/m1/s1
InChIKeyOYXGBMXNNYRMSB-AEFFLSMTSA-N
MW348.44 g/mol
LogP2.79
Rot. Bonds5

About (1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine

(1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine (PubChem CID 129433473) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound Name(1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine
PubChem CID129433473
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name(1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine
SMILESCc1cc([C@H](NC[C@H]2CCCS2(=O)=O)c2cccnc2)ccc1F
InChIInChI=1S/C18H21FN2O2S/c1-13-10-14(6-7-17(13)19)18(15-4-2-8-20-11-15)21-12-16-5-3-9-24(16,22)23/h2,4,6-8,10-11,16,18,21H,3,5,9,12H2,1H3/t16-,18+/m1/s1
InChIKeyOYXGBMXNNYRMSB-AEFFLSMTSA-N
XLogP2.79
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-fluoro-3-methylphenyl)-pyridazin-4-ylmethyl]propan-1-amine
CID 105142994
N-[(3-chloro-4-fluorophenyl)-pyridin-3-ylmethyl]ethanamine
CID 63087157
N-[(4-fluoro-3-methylphenyl)-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 63155426
4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol
CID 81038413
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652
[(3,4-difluorophenyl)-pyridin-3-ylmethyl]hydrazine
CID 105196161
N-[(4-chlorophenyl)-pyridin-3-ylmethyl]ethanamine
CID 43488958
N-[(R)-(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-fluorobenzamide
CID 92500240
2-(4-chlorophenyl)-N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]acetamide
CID 20897057
1-(1,1-dioxothiolan-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]methanamine
CID 81038538
1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine
CID 81404409
1,1-dioxo-N-[(1S)-1-pyridin-3-ylethyl]thian-4-amine
CID 81406804

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine?
The IUPAC name of (1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine (CID 129433473) is (1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine.
What is the SMILES notation for (1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine?
The canonical SMILES for (1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine is Cc1cc([C@H](NC[C@H]2CCCS2(=O)=O)c2cccnc2)ccc1F.
What is the InChIKey of (1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine?
The InChIKey is OYXGBMXNNYRMSB-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-13-10-14(6-7-17(13)19)18(15-4-2-8-20-11-15)21-12-16-5-3-9-24(16,22)23/h2,4,6-8,10-11,16,18,21H,3,5,9,12H2,1H3/t16-,18+/m1/s1.
What are the key properties of (1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine?
(1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine has a molecular weight of 348.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 129433473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).