4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide

C28H32N6OS — CID 143003623

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide
SMILESC=C(NC(=S)Nc1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1C)c1cccnc1
InChIInChI=1S/C28H32N6OS/c1-20-6-11-25(17-26(20)32-28(36)30-21(2)24-5-4-12-29-18-24)31-27(35)23-9-7-22(8-10-23)19-34-15-13-33(3)14-16-34/h4-12,17-18H,2,13-16,19H2,1,3H3,(H,31,35)(H2,30,32,36)
InChIKeyWEKLJEFPNYXRFR-UHFFFAOYSA-N
MW500.67 g/mol
LogP4.35
Rot. Bonds7

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide (PubChem CID 143003623) has the molecular formula C28H32N6OS and a molecular weight of 500.67 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide
PubChem CID143003623
Molecular FormulaC28H32N6OS
Molecular Weight500.67 g/mol
Exact Mass500.24
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide
SMILESC=C(NC(=S)Nc1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1C)c1cccnc1
InChIInChI=1S/C28H32N6OS/c1-20-6-11-25(17-26(20)32-28(36)30-21(2)24-5-4-12-29-18-24)31-27(35)23-9-7-22(8-10-23)19-34-15-13-33(3)14-16-34/h4-12,17-18H,2,13-16,19H2,1,3H3,(H,31,35)(H2,30,32,36)
InChIKeyWEKLJEFPNYXRFR-UHFFFAOYSA-N
XLogP4.35
TPSA72.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpiperazin-2-yl)amino]phenyl]benzamide
CID 174591286
N-[3-[(3-ethenyl-4-pyridin-3-yl-2-pyridinyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 123822024
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
CID 66552788
N-[3-[1-[[(Z)-3-amino-1-pyridin-3-ylprop-2-enylidene]amino]ethenyl-(chloromethyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 173468352
N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;propane;bis(N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
CID 161040635
N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 67494134
N-(3-formyl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 87562064
methanesulfonic acid;4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 86595339
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
2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide
CID 18422103

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide (CID 143003623) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide is C=C(NC(=S)Nc1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1C)c1cccnc1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide?
The InChIKey is WEKLJEFPNYXRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6OS/c1-20-6-11-25(17-26(20)32-28(36)30-21(2)24-5-4-12-29-18-24)31-27(35)23-9-7-22(8-10-23)19-34-15-13-33(3)14-16-34/h4-12,17-18H,2,13-16,19H2,1,3H3,(H,31,35)(H2,30,32,36).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide has a molecular weight of 500.67 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyridin-3-ylethenylcarbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 143003623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).