4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine

C15H18N8S — CID 90121949

IUPAC4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine
SMILESCNc1nc(Nc2nc3ccccc3s2)nc(NC2CCNC2)n1
InChIInChI=1S/C15H18N8S/c1-16-12-20-13(18-9-6-7-17-8-9)22-14(21-12)23-15-19-10-4-2-3-5-11(10)24-15/h2-5,9,17H,6-8H2,1H3,(H3,16,18,19,20,21,22,23)
InChIKeyMYJFQLQNRSLLJH-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.04
Rot. Bonds5

About 4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine

4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine (PubChem CID 90121949) has the molecular formula C15H18N8S and a molecular weight of 342.43 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine
PubChem CID90121949
Molecular FormulaC15H18N8S
Molecular Weight342.43 g/mol
Exact Mass342.14
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine
SMILESCNc1nc(Nc2nc3ccccc3s2)nc(NC2CCNC2)n1
InChIInChI=1S/C15H18N8S/c1-16-12-20-13(18-9-6-7-17-8-9)22-14(21-12)23-15-19-10-4-2-3-5-11(10)24-15/h2-5,9,17H,6-8H2,1H3,(H3,16,18,19,20,21,22,23)
InChIKeyMYJFQLQNRSLLJH-UHFFFAOYSA-N
XLogP2.04
TPSA99.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858793
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
4-chloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
CID 82192008
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71635955
N-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 24705272
N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-1,3-benzothiazol-2-amine
CID 133347839
N-(1-cyclopropylpyrrolidin-3-yl)-1,3-benzothiazol-2-amine
CID 47807742
N-cyclopent-3-en-1-yl-1,3-benzothiazol-2-amine
CID 115695581
2-N-methyl-3-N-[(3R)-piperidin-3-yl]quinoxaline-2,3-diamine
CID 71642523
N-(3-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 43317154
2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97165838
2-pyrrolidin-3-ylsulfinyl-1,3-benzothiazole
CID 71646013

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine (CID 90121949) is 4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine is CNc1nc(Nc2nc3ccccc3s2)nc(NC2CCNC2)n1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is MYJFQLQNRSLLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8S/c1-16-12-20-13(18-9-6-7-17-8-9)22-14(21-12)23-15-19-10-4-2-3-5-11(10)24-15/h2-5,9,17H,6-8H2,1H3,(H3,16,18,19,20,21,22,23).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine?
4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 342.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 90121949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).