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

C22H26N8OS2 — CID 88588867

IUPACN-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide
SMILESCc1cnc(Nc2nc(Sc3ccc(C(=O)NC4CC4)cc3)nc(N3CCN(C)CC3)n2)s1
InChIInChI=1S/C22H26N8OS2/c1-14-13-23-21(32-14)26-19-25-20(30-11-9-29(2)10-12-30)28-22(27-19)33-17-7-3-15(4-8-17)18(31)24-16-5-6-16/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,24,31)(H,23,25,26,27,28)
InChIKeyAMDRIRQHFQASEF-UHFFFAOYSA-N
MW482.64 g/mol
LogP3.18
Rot. Bonds7

About 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

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 (PubChem CID 88588867) has the molecular formula C22H26N8OS2 and a molecular weight of 482.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide
PubChem CID88588867
Molecular FormulaC22H26N8OS2
Molecular Weight482.64 g/mol
Exact Mass482.17
IUPAC NameN-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide
SMILESCc1cnc(Nc2nc(Sc3ccc(C(=O)NC4CC4)cc3)nc(N3CCN(C)CC3)n2)s1
InChIInChI=1S/C22H26N8OS2/c1-14-13-23-21(32-14)26-19-25-20(30-11-9-29(2)10-12-30)28-22(27-19)33-17-7-3-15(4-8-17)18(31)24-16-5-6-16/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,24,31)(H,23,25,26,27,28)
InChIKeyAMDRIRQHFQASEF-UHFFFAOYSA-N
XLogP3.18
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 53.18
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-[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
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
N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide
CID 161349114
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
[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
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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(Nc2nc(Sc3ccc(C(=O)NC4CC4)cc3)nc(N3CCN(C)CC3)n2)s1.
What is the InChIKey of 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?
The InChIKey is AMDRIRQHFQASEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8OS2/c1-14-13-23-21(32-14)26-19-25-20(30-11-9-29(2)10-12-30)28-22(27-19)33-17-7-3-15(4-8-17)18(31)24-16-5-6-16/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,24,31)(H,23,25,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 482.64 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88588867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).