N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C30H32N4OS — CID 58398651

IUPACN-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C30H32N4OS/c1-22-8-13-27(18-26(22)19-29-32-28(21-36-29)24-6-4-3-5-7-24)31-30(35)25-11-9-23(10-12-25)20-34-16-14-33(2)15-17-34/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,31,35)
InChIKeyYJVIPGZHEUPTDC-UHFFFAOYSA-N
MW496.68 g/mol
LogP5.71
Rot. Bonds7

About N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 58398651) has the molecular formula C30H32N4OS and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID58398651
Molecular FormulaC30H32N4OS
Molecular Weight496.68 g/mol
Exact Mass496.23
IUPAC NameN-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C30H32N4OS/c1-22-8-13-27(18-26(22)19-29-32-28(21-36-29)24-6-4-3-5-7-24)31-30(35)25-11-9-23(10-12-25)20-34-16-14-33(2)15-17-34/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,31,35)
InChIKeyYJVIPGZHEUPTDC-UHFFFAOYSA-N
XLogP5.71
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58398594
N-[3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58398638
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide
CID 157278227
4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-phenylbenzamide
CID 159781924
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-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide
CID 58398649
N-(3,4-dimethylphenyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463955
[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 157474146
N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 148634227
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
N-(3-formyl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 87562064
4-(1-methoxyethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide
CID 57473574

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 58398651) is N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is YJVIPGZHEUPTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4OS/c1-22-8-13-27(18-26(22)19-29-32-28(21-36-29)24-6-4-3-5-7-24)31-30(35)25-11-9-23(10-12-25)20-34-16-14-33(2)15-17-34/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,31,35).
What are the key properties of N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 496.68 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 58398651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).