N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide

C29H30FN5O3S — CID 71715389

IUPACN-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2CC(NCCO)CCC2CNC(=O)c2cccc3cccnc23)c(-c2cccc(F)c2)s1
InChIInChI=1S/C29H30FN5O3S/c1-18-34-26(27(39-18)20-6-2-8-21(30)15-20)29(38)35-17-22(31-13-14-36)10-11-23(35)16-33-28(37)24-9-3-5-19-7-4-12-32-25(19)24/h2-9,12,15,22-23,31,36H,10-11,13-14,16-17H2,1H3,(H,33,37)
InChIKeyUDAXLZISFGUGMW-UHFFFAOYSA-N
MW547.66 g/mol
LogP3.79
Rot. Bonds8

About N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide

N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 71715389) has the molecular formula C29H30FN5O3S and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID71715389
Molecular FormulaC29H30FN5O3S
Molecular Weight547.66 g/mol
Exact Mass547.21
IUPAC NameN-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2CC(NCCO)CCC2CNC(=O)c2cccc3cccnc23)c(-c2cccc(F)c2)s1
InChIInChI=1S/C29H30FN5O3S/c1-18-34-26(27(39-18)20-6-2-8-21(30)15-20)29(38)35-17-22(31-13-14-36)10-11-23(35)16-33-28(37)24-9-3-5-19-7-4-12-32-25(19)24/h2-9,12,15,22-23,31,36H,10-11,13-14,16-17H2,1H3,(H,33,37)
InChIKeyUDAXLZISFGUGMW-UHFFFAOYSA-N
XLogP3.79
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 71715389) is N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide is Cc1nc(C(=O)N2CC(NCCO)CCC2CNC(=O)c2cccc3cccnc23)c(-c2cccc(F)c2)s1.
What is the InChIKey of N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is UDAXLZISFGUGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3S/c1-18-34-26(27(39-18)20-6-2-8-21(30)15-20)29(38)35-17-22(31-13-14-36)10-11-23(35)16-33-28(37)24-9-3-5-19-7-4-12-32-25(19)24/h2-9,12,15,22-23,31,36H,10-11,13-14,16-17H2,1H3,(H,33,37).
What are the key properties of N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 71715389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).