N-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide

C25H29N3O3S — CID 55870867

IUPACN-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide
SMILESO=C(NC1CC1)c1ccc(CN(C(=O)CCC(=O)N2CCc3sccc3C2)C2CC2)cc1
InChIInChI=1S/C25H29N3O3S/c29-23(27-13-11-22-19(16-27)12-14-32-22)9-10-24(30)28(21-7-8-21)15-17-1-3-18(4-2-17)25(31)26-20-5-6-20/h1-4,12,14,20-21H,5-11,13,15-16H2,(H,26,31)
InChIKeyZMDHFUHDXSIRJW-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.50
Rot. Bonds8

About N-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide

N-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide (PubChem CID 55870867) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide
PubChem CID55870867
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide
SMILESO=C(NC1CC1)c1ccc(CN(C(=O)CCC(=O)N2CCc3sccc3C2)C2CC2)cc1
InChIInChI=1S/C25H29N3O3S/c29-23(27-13-11-22-19(16-27)12-14-32-22)9-10-24(30)28(21-7-8-21)15-17-1-3-18(4-2-17)25(31)26-20-5-6-20/h1-4,12,14,20-21H,5-11,13,15-16H2,(H,26,31)
InChIKeyZMDHFUHDXSIRJW-UHFFFAOYSA-N
XLogP3.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperidine-3-carboxamide
CID 49351109
N-cyclopropyl-4-[[cyclopropyl(propanoyl)amino]methyl]benzamide
CID 33341018
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione;hydrochloride
CID 119623873
N-cyclopropyl-4-[[cyclopropyl-[2-(4-fluorophenyl)acetyl]amino]methyl]benzamide
CID 34178957
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46410310
N-cyclopropyl-4-[[cyclopropyl-[2-(4-pyrazol-1-ylphenyl)acetyl]amino]methyl]benzamide
CID 46472604
N-cyclopropyl-4-[[cyclopropyl(3-phenoxypropanoyl)amino]methyl]benzamide
CID 34179021
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide
CID 51121033
2-(cyclohexylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43388465
4-[[(2-cyclohexylacetyl)-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 46565694
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 119384096
4-[[[2-(cyclopropanecarbonylamino)acetyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 55634418

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide (CID 55870867) is N-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide is O=C(NC1CC1)c1ccc(CN(C(=O)CCC(=O)N2CCc3sccc3C2)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide?
The InChIKey is ZMDHFUHDXSIRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c29-23(27-13-11-22-19(16-27)12-14-32-22)9-10-24(30)28(21-7-8-21)15-17-1-3-18(4-2-17)25(31)26-20-5-6-20/h1-4,12,14,20-21H,5-11,13,15-16H2,(H,26,31).
What are the key properties of N-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide?
N-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide has a molecular weight of 451.59 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[cyclopropyl-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]methyl]benzamide is sourced from PubChem (CID 55870867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).