3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide

C28H29N3O3S — CID 139518756

IUPAC3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1OC1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C28H29N3O3S/c1-19-9-10-22(30-26(32)20-6-4-7-21(16-20)28(2,3)18-29)17-24(19)34-23-11-13-31(14-12-23)27(33)25-8-5-15-35-25/h4-10,15-17,23H,11-14H2,1-3H3,(H,30,32)
InChIKeyFMFCJISTGZLEOS-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.79
Rot. Bonds6

About 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide (PubChem CID 139518756) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide
PubChem CID139518756
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1OC1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C28H29N3O3S/c1-19-9-10-22(30-26(32)20-6-4-7-21(16-20)28(2,3)18-29)17-24(19)34-23-11-13-31(14-12-23)27(33)25-8-5-15-35-25/h4-10,15-17,23H,11-14H2,1-3H3,(H,30,32)
InChIKeyFMFCJISTGZLEOS-UHFFFAOYSA-N
XLogP5.79
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-methyl-3-[1-[6-(methylamino)pyridine-3-carbonyl]piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 137467019
N-[3-(4-aminophenoxy)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 67313669
3-(1-cyanoethyl)-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]benzamide
CID 139518784
3-cyano-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]benzamide
CID 110820149
N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 127044443
3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride
CID 87446075
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[4-(oxolan-3-yloxy)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
CID 154688829
N-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 119563326
3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943329
1-(thiophene-2-carbonyl)-N-[3-(thiophene-2-carbonylamino)phenyl]piperidine-4-carboxamide
CID 31520919
3-methoxy-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 7517400
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide
CID 87763451

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide (CID 139518756) is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1OC1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide?
The InChIKey is FMFCJISTGZLEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-19-9-10-22(30-26(32)20-6-4-7-21(16-20)28(2,3)18-29)17-24(19)34-23-11-13-31(14-12-23)27(33)25-8-5-15-35-25/h4-10,15-17,23H,11-14H2,1-3H3,(H,30,32).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide?
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide has a molecular weight of 487.63 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 139518756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).