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

C21H26N8OS2 — CID 88588953

IUPACN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3ncc(C)s3)nc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C21H26N8OS2/c1-4-17(30)23-15-5-7-16(8-6-15)32-21-26-18(25-20-22-13-14(2)31-20)24-19(27-21)29-11-9-28(3)10-12-29/h5-8,13H,4,9-12H2,1-3H3,(H,23,30)(H,22,24,25,26,27)
InChIKeyKSGGEGSDINUKSN-UHFFFAOYSA-N
MW470.63 g/mol
LogP3.63
Rot. Bonds7

About 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

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 (PubChem CID 88588953) has the molecular formula C21H26N8OS2 and a molecular weight of 470.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]propanamide
PubChem CID88588953
Molecular FormulaC21H26N8OS2
Molecular Weight470.63 g/mol
Exact Mass470.17
IUPAC NameN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3ncc(C)s3)nc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C21H26N8OS2/c1-4-17(30)23-15-5-7-16(8-6-15)32-21-26-18(25-20-22-13-14(2)31-20)24-19(27-21)29-11-9-28(3)10-12-29/h5-8,13H,4,9-12H2,1-3H3,(H,23,30)(H,22,24,25,26,27)
InChIKeyKSGGEGSDINUKSN-UHFFFAOYSA-N
XLogP3.63
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.63
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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-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-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 88860936
1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone
CID 158504168
1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one
CID 158877549
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-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 86653416
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
[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-[[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-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 90894549
N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 25073677

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)Nc1ccc(Sc2nc(Nc3ncc(C)s3)nc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is KSGGEGSDINUKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8OS2/c1-4-17(30)23-15-5-7-16(8-6-15)32-21-26-18(25-20-22-13-14(2)31-20)24-19(27-21)29-11-9-28(3)10-12-29/h5-8,13H,4,9-12H2,1-3H3,(H,23,30)(H,22,24,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 470.63 g/mol, XLogP of 3.63, 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-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]propanamide is sourced from PubChem (CID 88588953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).