2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide

C28H33N5O3S — CID 23108240

IUPAC2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2c(C)csc2NC(=O)c2cccc(CN3CCN(CCO)CC3)c2)cc1
InChIInChI=1S/C28H33N5O3S/c1-20-6-8-22(9-7-20)17-29-31-27(36)25-21(2)19-37-28(25)30-26(35)24-5-3-4-23(16-24)18-33-12-10-32(11-13-33)14-15-34/h3-9,16-17,19,34H,10-15,18H2,1-2H3,(H,30,35)(H,31,36)/b29-17+
InChIKeyINWPHXVXRNXYBP-STBIYBPSSA-N
MW519.67 g/mol
LogP3.49
Rot. Bonds9

About 2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide

2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide (PubChem CID 23108240) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide
PubChem CID23108240
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2c(C)csc2NC(=O)c2cccc(CN3CCN(CCO)CC3)c2)cc1
InChIInChI=1S/C28H33N5O3S/c1-20-6-8-22(9-7-20)17-29-31-27(36)25-21(2)19-37-28(25)30-26(35)24-5-3-4-23(16-24)18-33-12-10-32(11-13-33)14-15-34/h3-9,16-17,19,34H,10-15,18H2,1-2H3,(H,30,35)(H,31,36)/b29-17+
InChIKeyINWPHXVXRNXYBP-STBIYBPSSA-N
XLogP3.49
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide 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

2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 58712787
N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide
CID 66638649
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide
CID 23108237
2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 66637845
N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23108022
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 66640541
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 66638371
2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66637619
3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 66638537
2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66637916
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66639503
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23107332

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide?
The IUPAC name of 2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide (CID 23108240) is 2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide is Cc1ccc(/C=N/NC(=O)c2c(C)csc2NC(=O)c2cccc(CN3CCN(CCO)CC3)c2)cc1.
What is the InChIKey of 2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide?
The InChIKey is INWPHXVXRNXYBP-STBIYBPSSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-20-6-8-22(9-7-20)17-29-31-27(36)25-21(2)19-37-28(25)30-26(35)24-5-3-4-23(16-24)18-33-12-10-32(11-13-33)14-15-34/h3-9,16-17,19,34H,10-15,18H2,1-2H3,(H,30,35)(H,31,36)/b29-17+.
What are the key properties of 2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide?
2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-3-carboxamide is sourced from PubChem (CID 23108240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).