2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide

C29H25N5O4S — CID 4990033

IUPAC2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(C(=O)N2CCC(c3nc(C(=O)Nc4cccc(-c5cnco5)c4)cs3)CC2)nc2ccccc12
InChIInChI=1S/C29H25N5O4S/c1-37-25-14-23(32-22-8-3-2-7-21(22)25)29(36)34-11-9-18(10-12-34)28-33-24(16-39-28)27(35)31-20-6-4-5-19(13-20)26-15-30-17-38-26/h2-8,13-18H,9-12H2,1H3,(H,31,35)
InChIKeyHVYWJFKTAGJLNX-UHFFFAOYSA-N
MW539.62 g/mol
LogP5.63
Rot. Bonds6

About 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide

2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 4990033) has the molecular formula C29H25N5O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID4990033
Molecular FormulaC29H25N5O4S
Molecular Weight539.62 g/mol
Exact Mass539.16
IUPAC Name2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(C(=O)N2CCC(c3nc(C(=O)Nc4cccc(-c5cnco5)c4)cs3)CC2)nc2ccccc12
InChIInChI=1S/C29H25N5O4S/c1-37-25-14-23(32-22-8-3-2-7-21(22)25)29(36)34-11-9-18(10-12-34)28-33-24(16-39-28)27(35)31-20-6-4-5-19(13-20)26-15-30-17-38-26/h2-8,13-18H,9-12H2,1H3,(H,31,35)
InChIKeyHVYWJFKTAGJLNX-UHFFFAOYSA-N
XLogP5.63
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 4990033) is 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide is COc1cc(C(=O)N2CCC(c3nc(C(=O)Nc4cccc(-c5cnco5)c4)cs3)CC2)nc2ccccc12.
What is the InChIKey of 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HVYWJFKTAGJLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4S/c1-37-25-14-23(32-22-8-3-2-7-21(22)25)29(36)34-11-9-18(10-12-34)28-33-24(16-39-28)27(35)31-20-6-4-5-19(13-20)26-15-30-17-38-26/h2-8,13-18H,9-12H2,1H3,(H,31,35).
What are the key properties of 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4990033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).