N-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C22H23F2N5O2S — CID 59455642

IUPACN-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCCO[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C22H23F2N5O2S/c1-2-31-14-8-13(25)10-29(11-14)19-6-7-26-9-17(19)27-21(30)18-12-32-22(28-18)20-15(23)4-3-5-16(20)24/h3-7,9,12-14H,2,8,10-11,25H2,1H3,(H,27,30)/t13-,14+/m0/s1
InChIKeyDHNGJAGYNYNKKJ-UONOGXRCSA-N
MW459.52 g/mol
LogP3.68
Rot. Bonds6

About N-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59455642) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID59455642
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC NameN-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCCO[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C22H23F2N5O2S/c1-2-31-14-8-13(25)10-29(11-14)19-6-7-26-9-17(19)27-21(30)18-12-32-22(28-18)20-15(23)4-3-5-16(20)24/h3-7,9,12-14H,2,8,10-11,25H2,1H3,(H,27,30)/t13-,14+/m0/s1
InChIKeyDHNGJAGYNYNKKJ-UONOGXRCSA-N
XLogP3.68
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 59455642) is N-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is CCO[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DHNGJAGYNYNKKJ-UONOGXRCSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-2-31-14-8-13(25)10-29(11-14)19-6-7-26-9-17(19)27-21(30)18-12-32-22(28-18)20-15(23)4-3-5-16(20)24/h3-7,9,12-14H,2,8,10-11,25H2,1H3,(H,27,30)/t13-,14+/m0/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3-amino-5-ethoxypiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59455642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).