N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide

C27H32N4O3S — CID 118756138

IUPACN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)NCc3csc(Cc4ccccc4)n3)c2=O)CC1
InChIInChI=1S/C27H32N4O3S/c1-18(2)31-15-22(25(32)23(16-31)27(34)30-11-9-19(3)10-12-30)26(33)28-14-21-17-35-24(29-21)13-20-7-5-4-6-8-20/h4-8,15-19H,9-14H2,1-3H3,(H,28,33)
InChIKeyXSXIYLURNIEPCH-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.28
Rot. Bonds7

About N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide

N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide (PubChem CID 118756138) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
PubChem CID118756138
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)NCc3csc(Cc4ccccc4)n3)c2=O)CC1
InChIInChI=1S/C27H32N4O3S/c1-18(2)31-15-22(25(32)23(16-31)27(34)30-11-9-19(3)10-12-30)26(33)28-14-21-17-35-24(29-21)13-20-7-5-4-6-8-20/h4-8,15-19H,9-14H2,1-3H3,(H,28,33)
InChIKeyXSXIYLURNIEPCH-UHFFFAOYSA-N
XLogP4.28
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide (CID 118756138) is N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide is CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)NCc3csc(Cc4ccccc4)n3)c2=O)CC1.
What is the InChIKey of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The InChIKey is XSXIYLURNIEPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-18(2)31-15-22(25(32)23(16-31)27(34)30-11-9-19(3)10-12-30)26(33)28-14-21-17-35-24(29-21)13-20-7-5-4-6-8-20/h4-8,15-19H,9-14H2,1-3H3,(H,28,33).
What are the key properties of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 118756138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).