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

C20H24N8OS2 — CID 88588941

IUPACN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3ncc(C)s3)nc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C20H24N8OS2/c1-13-12-21-19(30-13)24-17-23-18(28-10-8-27(3)9-11-28)26-20(25-17)31-16-6-4-15(5-7-16)22-14(2)29/h4-7,12H,8-11H2,1-3H3,(H,22,29)(H,21,23,24,25,26)
InChIKeyNRQXDSKOOHNEKG-UHFFFAOYSA-N
MW456.60 g/mol
LogP3.24
Rot. Bonds6

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]acetamide

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 (PubChem CID 88588941) has the molecular formula C20H24N8OS2 and a molecular weight of 456.60 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]acetamide.

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]acetamide
PubChem CID88588941
Molecular FormulaC20H24N8OS2
Molecular Weight456.60 g/mol
Exact Mass456.15
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]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3ncc(C)s3)nc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C20H24N8OS2/c1-13-12-21-19(30-13)24-17-23-18(28-10-8-27(3)9-11-28)26-20(25-17)31-16-6-4-15(5-7-16)22-14(2)29/h4-7,12H,8-11H2,1-3H3,(H,22,29)(H,21,23,24,25,26)
InChIKeyNRQXDSKOOHNEKG-UHFFFAOYSA-N
XLogP3.24
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 53.24
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]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-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-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide
CID 88588989
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
[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
5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine
CID 90890991
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]acetamide?
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]acetamide (CID 88588941) 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]acetamide.
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]acetamide?
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]acetamide is CC(=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]acetamide?
The InChIKey is NRQXDSKOOHNEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8OS2/c1-13-12-21-19(30-13)24-17-23-18(28-10-8-27(3)9-11-28)26-20(25-17)31-16-6-4-15(5-7-16)22-14(2)29/h4-7,12H,8-11H2,1-3H3,(H,22,29)(H,21,23,24,25,26).
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]acetamide?
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 has a molecular weight of 456.60 g/mol, XLogP of 3.24, 6 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]acetamide is sourced from PubChem (CID 88588941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).