ethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate

C23H28F3N5O3S — CID 67293644

IUPACethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(NC(=O)c3sc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H28F3N5O3S/c1-2-34-21(33)15-8-12-30(13-9-15)17-7-6-16(14-27-17)28-20(32)18-19(23(24,25)26)29-22(35-18)31-10-4-3-5-11-31/h6-7,14-15H,2-5,8-13H2,1H3,(H,28,32)
InChIKeyRSKOSQSCFSLTQI-UHFFFAOYSA-N
MW511.57 g/mol
LogP4.58
Rot. Bonds6

About ethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 67293644) has the molecular formula C23H28F3N5O3S and a molecular weight of 511.57 g/mol. Its IUPAC name is ethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID67293644
Molecular FormulaC23H28F3N5O3S
Molecular Weight511.57 g/mol
Exact Mass511.19
IUPAC Nameethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(NC(=O)c3sc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H28F3N5O3S/c1-2-34-21(33)15-8-12-30(13-9-15)17-7-6-16(14-27-17)28-20(32)18-19(23(24,25)26)29-22(35-18)31-10-4-3-5-11-31/h6-7,14-15H,2-5,8-13H2,1H3,(H,28,32)
InChIKeyRSKOSQSCFSLTQI-UHFFFAOYSA-N
XLogP4.58
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate (CID 67293644) is ethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(NC(=O)c3sc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is RSKOSQSCFSLTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O3S/c1-2-34-21(33)15-8-12-30(13-9-15)17-7-6-16(14-27-17)28-20(32)18-19(23(24,25)26)29-22(35-18)31-10-4-3-5-11-31/h6-7,14-15H,2-5,8-13H2,1H3,(H,28,32).
What are the key properties of ethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 511.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 67293644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).