N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C27H31N7OS — CID 143267089

IUPACN-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nnc(C2=CC=CNC2)s1
InChIInChI=1S/C27H31N7OS/c1-19-5-10-23(16-24(19)30-27-32-31-26(36-27)22-4-3-11-28-17-22)29-25(35)21-8-6-20(7-9-21)18-34-14-12-33(2)13-15-34/h3-11,16,28H,12-15,17-18H2,1-2H3,(H,29,35)(H,30,32)
InChIKeyVFLPPOYXVVTEBC-UHFFFAOYSA-N
MW501.66 g/mol
LogP4.09
Rot. Bonds7

About N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 143267089) has the molecular formula C27H31N7OS and a molecular weight of 501.66 g/mol. Its IUPAC name is N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID143267089
Molecular FormulaC27H31N7OS
Molecular Weight501.66 g/mol
Exact Mass501.23
IUPAC NameN-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nnc(C2=CC=CNC2)s1
InChIInChI=1S/C27H31N7OS/c1-19-5-10-23(16-24(19)30-27-32-31-26(36-27)22-4-3-11-28-17-22)29-25(35)21-8-6-20(7-9-21)18-34-14-12-33(2)13-15-34/h3-11,16,28H,12-15,17-18H2,1-2H3,(H,29,35)(H,30,32)
InChIKeyVFLPPOYXVVTEBC-UHFFFAOYSA-N
XLogP4.09
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]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-(3-formyl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 87562064
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide
CID 174789263
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 59279401
N-[3-[[amino-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]methylidene]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 170907756
2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide
CID 18422103
N-[3-[(3-ethenyl-4-pyridin-3-yl-2-pyridinyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 123822024
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpiperazin-2-yl)amino]phenyl]benzamide
CID 174591286
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 134159846
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
guanidine;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride
CID 173080648

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 143267089) is N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nnc(C2=CC=CNC2)s1.
What is the InChIKey of N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is VFLPPOYXVVTEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7OS/c1-19-5-10-23(16-24(19)30-27-32-31-26(36-27)22-4-3-11-28-17-22)29-25(35)21-8-6-20(7-9-21)18-34-14-12-33(2)13-15-34/h3-11,16,28H,12-15,17-18H2,1-2H3,(H,29,35)(H,30,32).
What are the key properties of N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 501.66 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 143267089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).