N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide

C23H25ClN2O2S — CID 22581154

IUPACN-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide
SMILESO=C1CCSc2c1cccc2C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25ClN2O2S/c24-18-6-4-17(5-7-18)15-26-11-8-16(9-12-26)14-25-23(28)20-3-1-2-19-21(27)10-13-29-22(19)20/h1-7,16H,8-15H2,(H,25,28)
InChIKeyOGIXZOJBPFHRIU-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.66
Rot. Bonds5

About N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide

N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide (PubChem CID 22581154) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide
PubChem CID22581154
Molecular FormulaC23H25ClN2O2S
Molecular Weight428.99 g/mol
Exact Mass428.13
IUPAC NameN-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide
SMILESO=C1CCSc2c1cccc2C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25ClN2O2S/c24-18-6-4-17(5-7-18)15-26-11-8-16(9-12-26)14-25-23(28)20-3-1-2-19-21(27)10-13-29-22(19)20/h1-7,16H,8-15H2,(H,25,28)
InChIKeyOGIXZOJBPFHRIU-UHFFFAOYSA-N
XLogP4.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The IUPAC name of N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide (CID 22581154) is N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide.
What is the SMILES notation for N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The canonical SMILES for N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide is O=C1CCSc2c1cccc2C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The InChIKey is OGIXZOJBPFHRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2S/c24-18-6-4-17(5-7-18)15-26-11-8-16(9-12-26)14-25-23(28)20-3-1-2-19-21(27)10-13-29-22(19)20/h1-7,16H,8-15H2,(H,25,28).
What are the key properties of N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide has a molecular weight of 428.99 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide is sourced from PubChem (CID 22581154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).