(3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine

C16H20N2O2S2 — CID 94394020

IUPAC(3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cc1csc(Cc2ccccc2)n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O2S2/c1-18(15-7-8-22(19,20)12-15)10-14-11-21-16(17-14)9-13-5-3-2-4-6-13/h2-6,11,15H,7-10,12H2,1H3/t15-/m0/s1
InChIKeyXAJCOCINAWTKGA-HNNXBMFYSA-N
MW336.48 g/mol
LogP2.35
Rot. Bonds5

About (3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine

(3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 94394020) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID94394020
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name(3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cc1csc(Cc2ccccc2)n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O2S2/c1-18(15-7-8-22(19,20)12-15)10-14-11-21-16(17-14)9-13-5-3-2-4-6-13/h2-6,11,15H,7-10,12H2,1H3/t15-/m0/s1
InChIKeyXAJCOCINAWTKGA-HNNXBMFYSA-N
XLogP2.35
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

(3R)-N-methyl-N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,1-dioxothiolan-3-amine
CID 36949347
(3S)-N-methyl-1,1-dioxo-N-(quinolin-2-ylmethyl)thiolan-3-amine
CID 51598738
N-methyl-1,1-dioxo-N-(quinolin-2-ylmethyl)thiolan-3-amine
CID 75682393
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 43817865
(3S)-N-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine
CID 99939311
(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine
CID 129429996
(3R)-N-butyl-N-[(2-butyl-1,3-thiazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 95173599
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 91838163
2-(2-benzyl-1,3-thiazol-4-yl)-N-methyl-N-piperidin-4-ylacetamide;dihydrochloride
CID 119442266
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]acetamide
CID 112500923
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-4-phenyl-1,3-thiazol-2-amine
CID 2230377

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 94394020) is (3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(Cc1csc(Cc2ccccc2)n1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is XAJCOCINAWTKGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-18(15-7-8-22(19,20)12-15)10-14-11-21-16(17-14)9-13-5-3-2-4-6-13/h2-6,11,15H,7-10,12H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
(3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 336.48 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 94394020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).