N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide

C16H21F3N6O2S2 — CID 169183627

IUPACN-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
SMILESCCNS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnc(C)s3)n2)CC1
InChIInChI=1S/C16H21F3N6O2S2/c1-3-22-29(26,27)25-6-4-11(5-7-25)23-15-21-8-12(16(17,18)19)14(24-15)13-9-20-10(2)28-13/h8-9,11,22H,3-7H2,1-2H3,(H,21,23,24)
InChIKeyKUIQJDLECODJFS-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.66
Rot. Bonds6

About N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide

N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide (PubChem CID 169183627) has the molecular formula C16H21F3N6O2S2 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
PubChem CID169183627
Molecular FormulaC16H21F3N6O2S2
Molecular Weight450.51 g/mol
Exact Mass450.11
IUPAC NameN-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
SMILESCCNS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnc(C)s3)n2)CC1
InChIInChI=1S/C16H21F3N6O2S2/c1-3-22-29(26,27)25-6-4-11(5-7-25)23-15-21-8-12(16(17,18)19)14(24-15)13-9-20-10(2)28-13/h8-9,11,22H,3-7H2,1-2H3,(H,21,23,24)
InChIKeyKUIQJDLECODJFS-UHFFFAOYSA-N
XLogP2.66
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
The IUPAC name of N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide (CID 169183627) is N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide.
What is the SMILES notation for N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
The canonical SMILES for N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide is CCNS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnc(C)s3)n2)CC1.
What is the InChIKey of N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
The InChIKey is KUIQJDLECODJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O2S2/c1-3-22-29(26,27)25-6-4-11(5-7-25)23-15-21-8-12(16(17,18)19)14(24-15)13-9-20-10(2)28-13/h8-9,11,22H,3-7H2,1-2H3,(H,21,23,24).
What are the key properties of N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide has a molecular weight of 450.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide is sourced from PubChem (CID 169183627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).