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

C21H22FN5O2S — CID 59455635

IUPACN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3cc(O)ccc3F)n2)C1
InChIInChI=1S/C21H22FN5O2S/c1-12-6-13(23)10-27(9-12)19-4-5-24-8-17(19)25-20(29)18-11-30-21(26-18)15-7-14(28)2-3-16(15)22/h2-5,7-8,11-13,28H,6,9-10,23H2,1H3,(H,25,29)/t12-,13+/m1/s1
InChIKeyXZAFKRCAICFHDW-OLZOCXBDSA-N
MW427.51 g/mol
LogP3.48
Rot. Bonds4

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

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59455635) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID59455635
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3cc(O)ccc3F)n2)C1
InChIInChI=1S/C21H22FN5O2S/c1-12-6-13(23)10-27(9-12)19-4-5-24-8-17(19)25-20(29)18-11-30-21(26-18)15-7-14(28)2-3-16(15)22/h2-5,7-8,11-13,28H,6,9-10,23H2,1H3,(H,25,29)/t12-,13+/m1/s1
InChIKeyXZAFKRCAICFHDW-OLZOCXBDSA-N
XLogP3.48
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.48
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-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide (CID 59455635) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide is C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3cc(O)ccc3F)n2)C1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XZAFKRCAICFHDW-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-12-6-13(23)10-27(9-12)19-4-5-24-8-17(19)25-20(29)18-11-30-21(26-18)15-7-14(28)2-3-16(15)22/h2-5,7-8,11-13,28H,6,9-10,23H2,1H3,(H,25,29)/t12-,13+/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.48, 4 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-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59455635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).