4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

C19H22F3N5O2S — CID 126943441

IUPAC4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C19H22F3N5O2S/c20-19(21,22)15-9-16(28)27(11-23-15)10-12-5-7-26(8-6-12)18(29)25-17-24-13-3-1-2-4-14(13)30-17/h9,11-12H,1-8,10H2,(H,24,25,29)
InChIKeyVIPBBBYHVOTXNK-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.54
Rot. Bonds3

About 4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (PubChem CID 126943441) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
PubChem CID126943441
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC Name4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C19H22F3N5O2S/c20-19(21,22)15-9-16(28)27(11-23-15)10-12-5-7-26(8-6-12)18(29)25-17-24-13-3-1-2-4-14(13)30-17/h9,11-12H,1-8,10H2,(H,24,25,29)
InChIKeyVIPBBBYHVOTXNK-UHFFFAOYSA-N
XLogP3.54
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (CID 126943441) is 4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is O=C(Nc1nc2c(s1)CCCC2)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is VIPBBBYHVOTXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c20-19(21,22)15-9-16(28)27(11-23-15)10-12-5-7-26(8-6-12)18(29)25-17-24-13-3-1-2-4-14(13)30-17/h9,11-12H,1-8,10H2,(H,24,25,29).
What are the key properties of 4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 126943441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).