N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide

C25H32N4O3S2 — CID 156754459

IUPACN-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CN(CC2CCCCC2)CC3)cc1
InChIInChI=1S/C25H32N4O3S2/c1-28(2)34(31,32)20-10-8-18(9-11-20)14-24(30)27-25-21(15-26)22-17-29(13-12-23(22)33-25)16-19-6-4-3-5-7-19/h8-11,19H,3-7,12-14,16-17H2,1-2H3,(H,27,30)
InChIKeyZQJNKEGFDNGVRW-UHFFFAOYSA-N
MW500.69 g/mol
LogP3.99
Rot. Bonds7

About N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide

N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide (PubChem CID 156754459) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide
PubChem CID156754459
Molecular FormulaC25H32N4O3S2
Molecular Weight500.69 g/mol
Exact Mass500.19
IUPAC NameN-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CN(CC2CCCCC2)CC3)cc1
InChIInChI=1S/C25H32N4O3S2/c1-28(2)34(31,32)20-10-8-18(9-11-20)14-24(30)27-25-21(15-26)22-17-29(13-12-23(22)33-25)16-19-6-4-3-5-7-19/h8-11,19H,3-7,12-14,16-17H2,1-2H3,(H,27,30)
InChIKeyZQJNKEGFDNGVRW-UHFFFAOYSA-N
XLogP3.99
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]prop-2-enyl]benzenesulfonamide
CID 167297744
bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide
CID 163711037
N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(5-sulfamoylthiophen-2-yl)acetamide
CID 162512169
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetamide
CID 55626327
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 22200480
N-[3-cyano-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
CID 156754463
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]benzamide
CID 41149342
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[cyclohexyl(methyl)amino]propanamide
CID 51431521
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclohexyl(methyl)amino]propanamide
CID 27067386
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
ethyl 3-cyano-2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3316497

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide?
The IUPAC name of N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide (CID 156754459) is N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide?
The canonical SMILES for N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide is CN(C)S(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CN(CC2CCCCC2)CC3)cc1.
What is the InChIKey of N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide?
The InChIKey is ZQJNKEGFDNGVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S2/c1-28(2)34(31,32)20-10-8-18(9-11-20)14-24(30)27-25-21(15-26)22-17-29(13-12-23(22)33-25)16-19-6-4-3-5-7-19/h8-11,19H,3-7,12-14,16-17H2,1-2H3,(H,27,30).
What are the key properties of N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide?
N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide has a molecular weight of 500.69 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 156754459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).