6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one

C25H30N8OS — CID 135430793

IUPAC6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one
SMILESCN1CCN(CCCN(Cc2ccccc2)c2nc(Nc3ccc4ncsc4c3)[nH]c(=O)n2)CC1
InChIInChI=1S/C25H30N8OS/c1-31-12-14-32(15-13-31)10-5-11-33(17-19-6-3-2-4-7-19)24-28-23(29-25(34)30-24)27-20-8-9-21-22(16-20)35-18-26-21/h2-4,6-9,16,18H,5,10-15,17H2,1H3,(H2,27,28,29,30,34)
InChIKeyQNTZXRPYCJOUPS-UHFFFAOYSA-N
MW490.64 g/mol
LogP3.16
Rot. Bonds9

About 6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one

6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one (PubChem CID 135430793) has the molecular formula C25H30N8OS and a molecular weight of 490.64 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one
PubChem CID135430793
Molecular FormulaC25H30N8OS
Molecular Weight490.64 g/mol
Exact Mass490.23
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one
SMILESCN1CCN(CCCN(Cc2ccccc2)c2nc(Nc3ccc4ncsc4c3)[nH]c(=O)n2)CC1
InChIInChI=1S/C25H30N8OS/c1-31-12-14-32(15-13-31)10-5-11-33(17-19-6-3-2-4-7-19)24-28-23(29-25(34)30-24)27-20-8-9-21-22(16-20)35-18-26-21/h2-4,6-9,16,18H,5,10-15,17H2,1H3,(H2,27,28,29,30,34)
InChIKeyQNTZXRPYCJOUPS-UHFFFAOYSA-N
XLogP3.16
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-(1,3-benzothiazol-6-ylamino)-4-[benzyl(3-morpholin-4-ylpropyl)amino]-1H-1,3,5-triazin-2-one
CID 135485631
6-(1,3-benzothiazol-6-ylamino)-4-[benzyl(ethyl)amino]-1H-1,3,5-triazin-2-one
CID 135509841
6-(1,3-benzothiazol-6-ylamino)-4-(1-phenylethylamino)-1H-1,3,5-triazin-2-one
CID 135430575
6-(1,3-benzothiazol-6-ylamino)-4-(furan-2-ylmethylamino)-1H-1,3,5-triazin-2-one
CID 135433946
4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid
CID 135440440
6-(1,3-benzothiazol-6-ylamino)-4-[(5-thiophen-2-yl-2,3-dihydro-1H-pyrazol-3-yl)amino]-1H-1,3,5-triazin-2-one
CID 135507201
6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole
CID 167892269
2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid
CID 107806763
1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid
CID 44536452
N-[1-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazol-6-amine
CID 103936360
[4-[[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]phenyl]methanol
CID 110009684
4-N-(1,3-benzothiazol-6-yl)-2-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 107801951

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one (CID 135430793) is 6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one is CN1CCN(CCCN(Cc2ccccc2)c2nc(Nc3ccc4ncsc4c3)[nH]c(=O)n2)CC1.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one?
The InChIKey is QNTZXRPYCJOUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8OS/c1-31-12-14-32(15-13-31)10-5-11-33(17-19-6-3-2-4-7-19)24-28-23(29-25(34)30-24)27-20-8-9-21-22(16-20)35-18-26-21/h2-4,6-9,16,18H,5,10-15,17H2,1H3,(H2,27,28,29,30,34).
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one?
6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one has a molecular weight of 490.64 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-ylamino)-4-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135430793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).