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

C21H22F2N6O2S — CID 51001944

IUPAC5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCC[C@H](N)C3)c(N)s2)c(F)c1
InChIInChI=1S/C21H22F2N6O2S/c1-31-12-7-13(22)17(14(23)8-12)21-28-18(19(25)32-21)20(30)27-15-9-26-5-4-16(15)29-6-2-3-11(24)10-29/h4-5,7-9,11H,2-3,6,10,24-25H2,1H3,(H,27,30)/t11-/m0/s1
InChIKeyZXMKFXWBGAQRAI-NSHDSACASA-N
MW460.51 g/mol
LogP3.25
Rot. Bonds5

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

5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 51001944) has the molecular formula C21H22F2N6O2S and a molecular weight of 460.51 g/mol. Its IUPAC name is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID51001944
Molecular FormulaC21H22F2N6O2S
Molecular Weight460.51 g/mol
Exact Mass460.15
IUPAC Name5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCC[C@H](N)C3)c(N)s2)c(F)c1
InChIInChI=1S/C21H22F2N6O2S/c1-31-12-7-13(22)17(14(23)8-12)21-28-18(19(25)32-21)20(30)27-15-9-26-5-4-16(15)29-6-2-3-11(24)10-29/h4-5,7-9,11H,2-3,6,10,24-25H2,1H3,(H,27,30)/t11-/m0/s1
InChIKeyZXMKFXWBGAQRAI-NSHDSACASA-N
XLogP3.25
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.25
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-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide (CID 51001944) is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-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-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide is COc1cc(F)c(-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-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZXMKFXWBGAQRAI-NSHDSACASA-N. The full InChI is InChI=1S/C21H22F2N6O2S/c1-31-12-7-13(22)17(14(23)8-12)21-28-18(19(25)32-21)20(30)27-15-9-26-5-4-16(15)29-6-2-3-11(24)10-29/h4-5,7-9,11H,2-3,6,10,24-25H2,1H3,(H,27,30)/t11-/m0/s1.
What are the key properties of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 3.25, 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-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 51001944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).