4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C23H26F3N5O3S2 — CID 169183741

IUPAC4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ncc(-c2nc(NC3CCN(S(=O)(=O)CCOCc4ccccc4)CC3)ncc2C(F)(F)F)s1
InChIInChI=1S/C23H26F3N5O3S2/c1-16-27-14-20(35-16)21-19(23(24,25)26)13-28-22(30-21)29-18-7-9-31(10-8-18)36(32,33)12-11-34-15-17-5-3-2-4-6-17/h2-6,13-14,18H,7-12,15H2,1H3,(H,28,29,30)
InChIKeyCGVGZTIYBVRKFQ-UHFFFAOYSA-N
MW541.62 g/mol
LogP4.35
Rot. Bonds9

About 4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 169183741) has the molecular formula C23H26F3N5O3S2 and a molecular weight of 541.62 g/mol. Its IUPAC name is 4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID169183741
Molecular FormulaC23H26F3N5O3S2
Molecular Weight541.62 g/mol
Exact Mass541.14
IUPAC Name4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ncc(-c2nc(NC3CCN(S(=O)(=O)CCOCc4ccccc4)CC3)ncc2C(F)(F)F)s1
InChIInChI=1S/C23H26F3N5O3S2/c1-16-27-14-20(35-16)21-19(23(24,25)26)13-28-22(30-21)29-18-7-9-31(10-8-18)36(32,33)12-11-34-15-17-5-3-2-4-6-17/h2-6,13-14,18H,7-12,15H2,1H3,(H,28,29,30)
InChIKeyCGVGZTIYBVRKFQ-UHFFFAOYSA-N
XLogP4.35
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 169183741) is 4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1ncc(-c2nc(NC3CCN(S(=O)(=O)CCOCc4ccccc4)CC3)ncc2C(F)(F)F)s1.
What is the InChIKey of 4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is CGVGZTIYBVRKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3S2/c1-16-27-14-20(35-16)21-19(23(24,25)26)13-28-22(30-21)29-18-7-9-31(10-8-18)36(32,33)12-11-34-15-17-5-3-2-4-6-17/h2-6,13-14,18H,7-12,15H2,1H3,(H,28,29,30).
What are the key properties of 4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 541.62 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-thiazol-5-yl)-N-[1-(2-phenylmethoxyethylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 169183741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).