(2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide

C16H15F3N2OS3 — CID 99813925

IUPAC(2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)[C@@H]1CSCCS1
InChIInChI=1S/C16H15F3N2OS3/c17-16(18,19)11-3-1-10(2-4-11)7-12-8-20-15(25-12)21-14(22)13-9-23-5-6-24-13/h1-4,8,13H,5-7,9H2,(H,20,21,22)/t13-/m0/s1
InChIKeyKQGIMCUXJVEPEG-ZDUSSCGKSA-N
MW404.50 g/mol
LogP4.54
Rot. Bonds4

About (2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide

(2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide (PubChem CID 99813925) has the molecular formula C16H15F3N2OS3 and a molecular weight of 404.50 g/mol. Its IUPAC name is (2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide
PubChem CID99813925
Molecular FormulaC16H15F3N2OS3
Molecular Weight404.50 g/mol
Exact Mass404.03
IUPAC Name(2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)[C@@H]1CSCCS1
InChIInChI=1S/C16H15F3N2OS3/c17-16(18,19)11-3-1-10(2-4-11)7-12-8-20-15(25-12)21-14(22)13-9-23-5-6-24-13/h1-4,8,13H,5-7,9H2,(H,20,21,22)/t13-/m0/s1
InChIKeyKQGIMCUXJVEPEG-ZDUSSCGKSA-N
XLogP4.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide?
The IUPAC name of (2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide (CID 99813925) is (2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide.
What is the SMILES notation for (2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide?
The canonical SMILES for (2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide is O=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)[C@@H]1CSCCS1.
What is the InChIKey of (2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide?
The InChIKey is KQGIMCUXJVEPEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15F3N2OS3/c17-16(18,19)11-3-1-10(2-4-11)7-12-8-20-15(25-12)21-14(22)13-9-23-5-6-24-13/h1-4,8,13H,5-7,9H2,(H,20,21,22)/t13-/m0/s1.
What are the key properties of (2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide?
(2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 99813925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).