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

C29H31N5OS — CID 44580358

IUPACN-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C29H31N5OS/c1-20-3-12-25(17-26(20)22-8-10-23(11-9-22)27-19-36-29(30)32-27)31-28(35)24-6-4-21(5-7-24)18-34-15-13-33(2)14-16-34/h3-12,17,19H,13-16,18H2,1-2H3,(H2,30,32)(H,31,35)
InChIKeyBGOWMSRXCRUANU-UHFFFAOYSA-N
MW497.67 g/mol
LogP5.37
Rot. Bonds6

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

N-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 44580358) has the molecular formula C29H31N5OS and a molecular weight of 497.67 g/mol. Its IUPAC name is N-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID44580358
Molecular FormulaC29H31N5OS
Molecular Weight497.67 g/mol
Exact Mass497.22
IUPAC NameN-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C29H31N5OS/c1-20-3-12-25(17-26(20)22-8-10-23(11-9-22)27-19-36-29(30)32-27)31-28(35)24-6-4-21(5-7-24)18-34-15-13-33(2)14-16-34/h3-12,17,19H,13-16,18H2,1-2H3,(H2,30,32)(H,31,35)
InChIKeyBGOWMSRXCRUANU-UHFFFAOYSA-N
XLogP5.37
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.67
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-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 44580358) is N-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc(-c2csc(N)n2)cc1.
What is the InChIKey of N-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is BGOWMSRXCRUANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5OS/c1-20-3-12-25(17-26(20)22-8-10-23(11-9-22)27-19-36-29(30)32-27)31-28(35)24-6-4-21(5-7-24)18-34-15-13-33(2)14-16-34/h3-12,17,19H,13-16,18H2,1-2H3,(H2,30,32)(H,31,35).
What are the key properties of N-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 497.67 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 44580358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).