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

C17H14N8OS2 — CID 135507201

IUPAC6-(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
SMILESO=c1nc(NC2C=C(c3cccs3)NN2)nc(Nc2ccc3ncsc3c2)[nH]1
InChIInChI=1S/C17H14N8OS2/c26-17-22-15(19-9-3-4-10-13(6-9)28-8-18-10)21-16(23-17)20-14-7-11(24-25-14)12-2-1-5-27-12/h1-8,14,24-25H,(H3,19,20,21,22,23,26)
InChIKeyDDVLVTCVZSMOBT-UHFFFAOYSA-N
MW410.49 g/mol
LogP2.47
Rot. Bonds5

About 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

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 (PubChem CID 135507201) has the molecular formula C17H14N8OS2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID135507201
Molecular FormulaC17H14N8OS2
Molecular Weight410.49 g/mol
Exact Mass410.07
IUPAC Name6-(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
SMILESO=c1nc(NC2C=C(c3cccs3)NN2)nc(Nc2ccc3ncsc3c2)[nH]1
InChIInChI=1S/C17H14N8OS2/c26-17-22-15(19-9-3-4-10-13(6-9)28-8-18-10)21-16(23-17)20-14-7-11(24-25-14)12-2-1-5-27-12/h1-8,14,24-25H,(H3,19,20,21,22,23,26)
InChIKeyDDVLVTCVZSMOBT-UHFFFAOYSA-N
XLogP2.47
TPSA119.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[benzyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1H-1,3,5-triazin-2-one
CID 135430793
6-(1,3-benzothiazol-6-ylamino)-4-[benzyl(3-morpholin-4-ylpropyl)amino]-1H-1,3,5-triazin-2-one
CID 135485631
N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804063
N-(5-bromo-1,3,4-thiadiazol-2-yl)-1,3-benzothiazol-6-amine
CID 107800236
3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione
CID 107804200
4-(1,3-benzothiazol-6-ylamino)-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one
CID 141354229
N-(1,3-benzothiazol-5-yl)-6-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 177378488
4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 107801963
4-N-(1,3-benzothiazol-6-yl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 107802039

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1nc(NC2C=C(c3cccs3)NN2)nc(Nc2ccc3ncsc3c2)[nH]1.
What is the InChIKey of 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?
The InChIKey is DDVLVTCVZSMOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8OS2/c26-17-22-15(19-9-3-4-10-13(6-9)28-8-18-10)21-16(23-17)20-14-7-11(24-25-14)12-2-1-5-27-12/h1-8,14,24-25H,(H3,19,20,21,22,23,26).
What are the key properties of 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?
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 has a molecular weight of 410.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135507201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).