N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide

C30H31N5O2S — CID 24776311

IUPACN-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(-c3ccccc3)ns2)cc1NC(=O)c1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C30H31N5O2S/c1-21-11-12-25(31-30(37)28-19-27(33-38-28)23-8-4-3-5-9-23)18-26(21)32-29(36)24-10-6-7-22(17-24)20-35-15-13-34(2)14-16-35/h3-12,17-19H,13-16,20H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyYLFVOCWPJQUYGK-UHFFFAOYSA-N
MW525.68 g/mol
LogP5.37
Rot. Bonds7

About N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide

N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide (PubChem CID 24776311) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide
PubChem CID24776311
Molecular FormulaC30H31N5O2S
Molecular Weight525.68 g/mol
Exact Mass525.22
IUPAC NameN-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(-c3ccccc3)ns2)cc1NC(=O)c1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C30H31N5O2S/c1-21-11-12-25(31-30(37)28-19-27(33-38-28)23-8-4-3-5-9-23)18-26(21)32-29(36)24-10-6-7-22(17-24)20-35-15-13-34(2)14-16-35/h3-12,17-19H,13-16,20H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyYLFVOCWPJQUYGK-UHFFFAOYSA-N
XLogP5.37
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide?
The IUPAC name of N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide (CID 24776311) is N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide?
The canonical SMILES for N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(-c3ccccc3)ns2)cc1NC(=O)c1cccc(CN2CCN(C)CC2)c1.
What is the InChIKey of N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide?
The InChIKey is YLFVOCWPJQUYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-21-11-12-25(31-30(37)28-19-27(33-38-28)23-8-4-3-5-9-23)18-26(21)32-29(36)24-10-6-7-22(17-24)20-35-15-13-34(2)14-16-35/h3-12,17-19H,13-16,20H2,1-2H3,(H,31,37)(H,32,36).
What are the key properties of N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide?
N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide has a molecular weight of 525.68 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 24776311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).