5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide

C21H23FN6O2S — CID 51001946

IUPAC5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3cnccc3N3CCC[C@H](N)C3)c(N)s2)c(F)c1
InChIInChI=1S/C21H23FN6O2S/c1-30-13-4-5-14(15(22)9-13)21-27-18(19(24)31-21)20(29)26-16-10-25-7-6-17(16)28-8-2-3-12(23)11-28/h4-7,9-10,12H,2-3,8,11,23-24H2,1H3,(H,26,29)/t12-/m0/s1
InChIKeyMVGTYUYPWQIYSI-LBPRGKRZSA-N
MW442.52 g/mol
LogP3.11
Rot. Bonds5

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

5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 51001946) has the molecular formula C21H23FN6O2S and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID51001946
Molecular FormulaC21H23FN6O2S
Molecular Weight442.52 g/mol
Exact Mass442.16
IUPAC Name5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3cnccc3N3CCC[C@H](N)C3)c(N)s2)c(F)c1
InChIInChI=1S/C21H23FN6O2S/c1-30-13-4-5-14(15(22)9-13)21-27-18(19(24)31-21)20(29)26-16-10-25-7-6-17(16)28-8-2-3-12(23)11-28/h4-7,9-10,12H,2-3,8,11,23-24H2,1H3,(H,26,29)/t12-/m0/s1
InChIKeyMVGTYUYPWQIYSI-LBPRGKRZSA-N
XLogP3.11
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide (CID 51001946) is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide is COc1ccc(-c2nc(C(=O)Nc3cnccc3N3CCC[C@H](N)C3)c(N)s2)c(F)c1.
What is the InChIKey of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MVGTYUYPWQIYSI-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23FN6O2S/c1-30-13-4-5-14(15(22)9-13)21-27-18(19(24)31-21)20(29)26-16-10-25-7-6-17(16)28-8-2-3-12(23)11-28/h4-7,9-10,12H,2-3,8,11,23-24H2,1H3,(H,26,29)/t12-/m0/s1.
What are the key properties of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 51001946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).