N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C25H24ClN3O4S — CID 46468800

IUPACN-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)NCC(c1ccc(Cl)cc1)N1CCc2sccc2C1
InChIInChI=1S/C25H24ClN3O4S/c26-19-4-1-16(2-5-19)20(29-9-7-23-18(14-29)8-10-34-23)12-27-24(30)13-28-25(31)17-3-6-21-22(11-17)33-15-32-21/h1-6,8,10-11,20H,7,9,12-15H2,(H,27,30)(H,28,31)
InChIKeyWOOKHYQGPIPGSC-UHFFFAOYSA-N
MW498.00 g/mol
LogP3.78
Rot. Bonds7

About N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46468800) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46468800
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC NameN-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)NCC(c1ccc(Cl)cc1)N1CCc2sccc2C1
InChIInChI=1S/C25H24ClN3O4S/c26-19-4-1-16(2-5-19)20(29-9-7-23-18(14-29)8-10-34-23)12-27-24(30)13-28-25(31)17-3-6-21-22(11-17)33-15-32-21/h1-6,8,10-11,20H,7,9,12-15H2,(H,27,30)(H,28,31)
InChIKeyWOOKHYQGPIPGSC-UHFFFAOYSA-N
XLogP3.78
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55717337
N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyridine-4-carboxamide
CID 55713707
N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 60616315
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-propan-2-ylphenyl)ethyl]-2-(methylamino)acetamide
CID 120703810
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide
CID 7285972
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-propan-2-ylphenyl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 120703809
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7526083
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7526085
N-[2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]amino]-2-oxoethyl]-2-methoxybenzamide
CID 112826543
3-N-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]benzene-1,3-dicarboxamide
CID 51950048
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]acetamide
CID 119853305
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 55725121

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 46468800) is N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is O=C(CNC(=O)c1ccc2c(c1)OCO2)NCC(c1ccc(Cl)cc1)N1CCc2sccc2C1.
What is the InChIKey of N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WOOKHYQGPIPGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c26-19-4-1-16(2-5-19)20(29-9-7-23-18(14-29)8-10-34-23)12-27-24(30)13-28-25(31)17-3-6-21-22(11-17)33-15-32-21/h1-6,8,10-11,20H,7,9,12-15H2,(H,27,30)(H,28,31).
What are the key properties of N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 498.00 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46468800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).