(3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

C22H22N4O2S — CID 25288040

IUPAC(3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cnc(-c2ccccc2)s1)[C@H]1CCC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C22H22N4O2S/c27-20-10-9-17(14-26(20)15-18-8-4-5-11-23-18)21(28)24-12-19-13-25-22(29-19)16-6-2-1-3-7-16/h1-8,11,13,17H,9-10,12,14-15H2,(H,24,28)/t17-/m0/s1
InChIKeyTWBXWBPOOBJWJA-KRWDZBQOSA-N
MW406.51 g/mol
LogP3.26
Rot. Bonds6

About (3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

(3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 25288040) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is (3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
PubChem CID25288040
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name(3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cnc(-c2ccccc2)s1)[C@H]1CCC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C22H22N4O2S/c27-20-10-9-17(14-26(20)15-18-8-4-5-11-23-18)21(28)24-12-19-13-25-22(29-19)16-6-2-1-3-7-16/h1-8,11,13,17H,9-10,12,14-15H2,(H,24,28)/t17-/m0/s1
InChIKeyTWBXWBPOOBJWJA-KRWDZBQOSA-N
XLogP3.26
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide (CID 25288040) is (3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide is O=C(NCc1cnc(-c2ccccc2)s1)[C@H]1CCC(=O)N(Cc2ccccn2)C1.
What is the InChIKey of (3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is TWBXWBPOOBJWJA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-20-10-9-17(14-26(20)15-18-8-4-5-11-23-18)21(28)24-12-19-13-25-22(29-19)16-6-2-1-3-7-16/h1-8,11,13,17H,9-10,12,14-15H2,(H,24,28)/t17-/m0/s1.
What are the key properties of (3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
(3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 25288040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).