4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide

C26H29N3O3S — CID 2977035

IUPAC4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1
InChIInChI=1S/C26H29N3O3S/c1-19(2)18-32-23-11-5-20(6-12-23)25(30)27-21-7-9-22(10-8-21)28-13-15-29(16-14-28)26(31)24-4-3-17-33-24/h3-12,17,19H,13-16,18H2,1-2H3,(H,27,30)
InChIKeyXERVDXMMBJQOAM-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.00
Rot. Bonds7

About 4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide

4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 2977035) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
PubChem CID2977035
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1
InChIInChI=1S/C26H29N3O3S/c1-19(2)18-32-23-11-5-20(6-12-23)25(30)27-21-7-9-22(10-8-21)28-13-15-29(16-14-28)26(31)24-4-3-17-33-24/h3-12,17,19H,13-16,18H2,1-2H3,(H,27,30)
InChIKeyXERVDXMMBJQOAM-UHFFFAOYSA-N
XLogP5.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 157041394
4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 27235802
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
CID 17092053
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090051
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 17128061
2-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2237237
4-iodo-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317928
2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17272420
2-(3-methylphenoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 3371367
2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile
CID 168609131
N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide
CID 67687012
N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-phenylmethoxybenzamide
CID 2960552

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (CID 2977035) is 4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1.
What is the InChIKey of 4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is XERVDXMMBJQOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-19(2)18-32-23-11-5-20(6-12-23)25(30)27-21-7-9-22(10-8-21)28-13-15-29(16-14-28)26(31)24-4-3-17-33-24/h3-12,17,19H,13-16,18H2,1-2H3,(H,27,30).
What are the key properties of 4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 463.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 2977035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).