5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C24H22F2N6OS — CID 86726653

IUPAC5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2ccccc2c1N1CCC[C@H](N)C1
InChIInChI=1S/C24H22F2N6OS/c25-15-7-3-8-16(26)19(15)24-31-20(22(28)34-24)23(33)30-18-11-29-17-9-2-1-6-14(17)21(18)32-10-4-5-13(27)12-32/h1-3,6-9,11,13H,4-5,10,12,27-28H2,(H,30,33)/t13-/m0/s1
InChIKeyMRMZLBBRKXPFJB-ZDUSSCGKSA-N
MW480.54 g/mol
LogP4.40
Rot. Bonds4

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

5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 86726653) has the molecular formula C24H22F2N6OS and a molecular weight of 480.54 g/mol. Its IUPAC name is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID86726653
Molecular FormulaC24H22F2N6OS
Molecular Weight480.54 g/mol
Exact Mass480.15
IUPAC Name5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2ccccc2c1N1CCC[C@H](N)C1
InChIInChI=1S/C24H22F2N6OS/c25-15-7-3-8-16(26)19(15)24-31-20(22(28)34-24)23(33)30-18-11-29-17-9-2-1-6-14(17)21(18)32-10-4-5-13(27)12-32/h1-3,6-9,11,13H,4-5,10,12,27-28H2,(H,30,33)/t13-/m0/s1
InChIKeyMRMZLBBRKXPFJB-ZDUSSCGKSA-N
XLogP4.40
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 86726653) is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2ccccc2c1N1CCC[C@H](N)C1.
What is the InChIKey of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MRMZLBBRKXPFJB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H22F2N6OS/c25-15-7-3-8-16(26)19(15)24-31-20(22(28)34-24)23(33)30-18-11-29-17-9-2-1-6-14(17)21(18)32-10-4-5-13(27)12-32/h1-3,6-9,11,13H,4-5,10,12,27-28H2,(H,30,33)/t13-/m0/s1.
What are the key properties of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]quinolin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86726653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).