N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide

C24H27N3O2S — CID 20943684

IUPACN-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
SMILESCc1ccc(CN2CCC(CNC(=O)c3noc4c3CCc3sccc3-4)CC2)cc1
InChIInChI=1S/C24H27N3O2S/c1-16-2-4-18(5-3-16)15-27-11-8-17(9-12-27)14-25-24(28)22-20-6-7-21-19(10-13-30-21)23(20)29-26-22/h2-5,10,13,17H,6-9,11-12,14-15H2,1H3,(H,25,28)
InChIKeyLJGMWRAZGKYTQL-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.45
Rot. Bonds5

About N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide

N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide (PubChem CID 20943684) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
PubChem CID20943684
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC NameN-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
SMILESCc1ccc(CN2CCC(CNC(=O)c3noc4c3CCc3sccc3-4)CC2)cc1
InChIInChI=1S/C24H27N3O2S/c1-16-2-4-18(5-3-16)15-27-11-8-17(9-12-27)14-25-24(28)22-20-6-7-21-19(10-13-30-21)23(20)29-26-22/h2-5,10,13,17H,6-9,11-12,14-15H2,1H3,(H,25,28)
InChIKeyLJGMWRAZGKYTQL-UHFFFAOYSA-N
XLogP4.45
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
CID 20943646
N-butan-2-yl-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
CID 20943516
5-cyclopropyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 119041616
N-cyclopentyl-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
CID 20943609
N-[(2R)-1-morpholin-4-ylbutan-2-yl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
CID 92724412
4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide
CID 86896852
N-[2-(2,4-dimethoxyphenyl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
CID 20943651
5-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353976
3-(2-chlorophenyl)-5-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,2-oxazole-4-carboxamide
CID 16896214
1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 111106672
1-cyclohexyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 86895951
N-methyl-N-phenyl-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
CID 20943593

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide?
The IUPAC name of N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide (CID 20943684) is N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide?
The canonical SMILES for N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide is Cc1ccc(CN2CCC(CNC(=O)c3noc4c3CCc3sccc3-4)CC2)cc1.
What is the InChIKey of N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide?
The InChIKey is LJGMWRAZGKYTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-16-2-4-18(5-3-16)15-27-11-8-17(9-12-27)14-25-24(28)22-20-6-7-21-19(10-13-30-21)23(20)29-26-22/h2-5,10,13,17H,6-9,11-12,14-15H2,1H3,(H,25,28).
What are the key properties of N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide?
N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide is sourced from PubChem (CID 20943684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).