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

C22H23F2N5O2S — CID 59455640

IUPACN-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)ccc(O)c3F)n2)C1
InChIInChI=1S/C22H23F2N5O2S/c1-2-12-7-13(25)10-29(9-12)17-5-6-26-8-15(17)27-21(31)16-11-32-22(28-16)19-14(23)3-4-18(30)20(19)24/h3-6,8,11-13,30H,2,7,9-10,25H2,1H3,(H,27,31)/t12-,13+/m1/s1
InChIKeyWEAPBVYBODKTCW-OLZOCXBDSA-N
MW459.52 g/mol
LogP4.00
Rot. Bonds5

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

N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59455640) 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-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID59455640
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC NameN-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)ccc(O)c3F)n2)C1
InChIInChI=1S/C22H23F2N5O2S/c1-2-12-7-13(25)10-29(9-12)17-5-6-26-8-15(17)27-21(31)16-11-32-22(28-16)19-14(23)3-4-18(30)20(19)24/h3-6,8,11-13,30H,2,7,9-10,25H2,1H3,(H,27,31)/t12-,13+/m1/s1
InChIKeyWEAPBVYBODKTCW-OLZOCXBDSA-N
XLogP4.00
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide (CID 59455640) is N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide is CC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)ccc(O)c3F)n2)C1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WEAPBVYBODKTCW-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-2-12-7-13(25)10-29(9-12)17-5-6-26-8-15(17)27-21(31)16-11-32-22(28-16)19-14(23)3-4-18(30)20(19)24/h3-6,8,11-13,30H,2,7,9-10,25H2,1H3,(H,27,31)/t12-,13+/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59455640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).