N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide

C26H28N8OS2 — CID 88588989

IUPACN-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide
SMILESCc1nc(Nc2nc(Sc3ccc(NC(=O)c4ccccc4)cc3)nc(N3CCN(C)CC3)n2)sc1C
InChIInChI=1S/C26H28N8OS2/c1-17-18(2)36-25(27-17)30-23-29-24(34-15-13-33(3)14-16-34)32-26(31-23)37-21-11-9-20(10-12-21)28-22(35)19-7-5-4-6-8-19/h4-12H,13-16H2,1-3H3,(H,28,35)(H,27,29,30,31,32)
InChIKeyOXWZKFYGAXCUAN-UHFFFAOYSA-N
MW532.70 g/mol
LogP4.84
Rot. Bonds7

About N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide

N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide (PubChem CID 88588989) has the molecular formula C26H28N8OS2 and a molecular weight of 532.70 g/mol. Its IUPAC name is N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide
PubChem CID88588989
Molecular FormulaC26H28N8OS2
Molecular Weight532.70 g/mol
Exact Mass532.18
IUPAC NameN-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide
SMILESCc1nc(Nc2nc(Sc3ccc(NC(=O)c4ccccc4)cc3)nc(N3CCN(C)CC3)n2)sc1C
InChIInChI=1S/C26H28N8OS2/c1-17-18(2)36-25(27-17)30-23-29-24(34-15-13-33(3)14-16-34)32-26(31-23)37-21-11-9-20(10-12-21)28-22(35)19-7-5-4-6-8-19/h4-12H,13-16H2,1-3H3,(H,28,35)(H,27,29,30,31,32)
InChIKeyOXWZKFYGAXCUAN-UHFFFAOYSA-N
XLogP4.84
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide with MolForge

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Related Compounds

2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone
CID 158633777
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide
CID 88588941
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 88860936
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide
CID 88588919
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]propanamide
CID 88588953
N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide
CID 88588867
N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 88588972
N-[6-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-3-pyridinyl]benzamide
CID 70815466
2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone
CID 159150999
[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]methanol
CID 88859233
2-[[4-(5-chlorothiophen-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide
CID 70815918
4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol
CID 158610745

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide?
The IUPAC name of N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide (CID 88588989) is N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide?
The canonical SMILES for N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide is Cc1nc(Nc2nc(Sc3ccc(NC(=O)c4ccccc4)cc3)nc(N3CCN(C)CC3)n2)sc1C.
What is the InChIKey of N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide?
The InChIKey is OXWZKFYGAXCUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8OS2/c1-17-18(2)36-25(27-17)30-23-29-24(34-15-13-33(3)14-16-34)32-26(31-23)37-21-11-9-20(10-12-21)28-22(35)19-7-5-4-6-8-19/h4-12H,13-16H2,1-3H3,(H,28,35)(H,27,29,30,31,32).
What are the key properties of N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide?
N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide has a molecular weight of 532.70 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide is sourced from PubChem (CID 88588989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).