(4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone

C18H18F3N3O5S2 — CID 70695113

IUPAC(4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
SMILESCC1CCN(C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)CC1
InChIInChI=1S/C18H18F3N3O5S2/c1-10-5-7-23(8-6-10)17(25)14-15(18(19,20)21)22-16(30-14)11-3-4-13(31(2,28)29)12(9-11)24(26)27/h3-4,9-10H,5-8H2,1-2H3
InChIKeyADOIUCPAWXGJSR-UHFFFAOYSA-N
MW477.49 g/mol
LogP4.01
Rot. Bonds4

About (4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone

(4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone (PubChem CID 70695113) has the molecular formula C18H18F3N3O5S2 and a molecular weight of 477.49 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
PubChem CID70695113
Molecular FormulaC18H18F3N3O5S2
Molecular Weight477.49 g/mol
Exact Mass477.06
IUPAC Name(4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
SMILESCC1CCN(C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)CC1
InChIInChI=1S/C18H18F3N3O5S2/c1-10-5-7-23(8-6-10)17(25)14-15(18(19,20)21)22-16(30-14)11-3-4-13(31(2,28)29)12(9-11)24(26)27/h3-4,9-10H,5-8H2,1-2H3
InChIKeyADOIUCPAWXGJSR-UHFFFAOYSA-N
XLogP4.01
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone (CID 70695113) is (4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone is CC1CCN(C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is ADOIUCPAWXGJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5S2/c1-10-5-7-23(8-6-10)17(25)14-15(18(19,20)21)22-16(30-14)11-3-4-13(31(2,28)29)12(9-11)24(26)27/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of (4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
(4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 477.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 70695113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).