ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate

C17H21F3N6O4S2 — CID 169183665

IUPACethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1ncc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)s1
InChIInChI=1S/C17H21F3N6O4S2/c1-3-30-16(27)25-15-22-9-12(31-15)13-11(17(18,19)20)8-21-14(24-13)23-10-4-6-26(7-5-10)32(2,28)29/h8-10H,3-7H2,1-2H3,(H,21,23,24)(H,22,25,27)
InChIKeyWDTWXBVCCFPPMJ-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.02
Rot. Bonds6

About ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate

ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 169183665) has the molecular formula C17H21F3N6O4S2 and a molecular weight of 494.52 g/mol. Its IUPAC name is ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID169183665
Molecular FormulaC17H21F3N6O4S2
Molecular Weight494.52 g/mol
Exact Mass494.10
IUPAC Nameethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1ncc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)s1
InChIInChI=1S/C17H21F3N6O4S2/c1-3-30-16(27)25-15-22-9-12(31-15)13-11(17(18,19)20)8-21-14(24-13)23-10-4-6-26(7-5-10)32(2,28)29/h8-10H,3-7H2,1-2H3,(H,21,23,24)(H,22,25,27)
InChIKeyWDTWXBVCCFPPMJ-UHFFFAOYSA-N
XLogP3.02
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate (CID 169183665) is ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate is CCOC(=O)Nc1ncc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)s1.
What is the InChIKey of ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is WDTWXBVCCFPPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O4S2/c1-3-30-16(27)25-15-22-9-12(31-15)13-11(17(18,19)20)8-21-14(24-13)23-10-4-6-26(7-5-10)32(2,28)29/h8-10H,3-7H2,1-2H3,(H,21,23,24)(H,22,25,27).
What are the key properties of ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate?
ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 494.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 169183665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).