N-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine

C16H17N5S2 — CID 146079972

IUPACN-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine
SMILESCSc1ccc2nc(N(C)C3CN(c4cnccn4)C3)sc2c1
InChIInChI=1S/C16H17N5S2/c1-20(11-9-21(10-11)15-8-17-5-6-18-15)16-19-13-4-3-12(22-2)7-14(13)23-16/h3-8,11H,9-10H2,1-2H3
InChIKeyQMRFXMAWVFDTHW-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.13
Rot. Bonds4

About N-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine

N-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine (PubChem CID 146079972) has the molecular formula C16H17N5S2 and a molecular weight of 343.48 g/mol. Its IUPAC name is N-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine
PubChem CID146079972
Molecular FormulaC16H17N5S2
Molecular Weight343.48 g/mol
Exact Mass343.09
IUPAC NameN-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine
SMILESCSc1ccc2nc(N(C)C3CN(c4cnccn4)C3)sc2c1
InChIInChI=1S/C16H17N5S2/c1-20(11-9-21(10-11)15-8-17-5-6-18-15)16-19-13-4-3-12(22-2)7-14(13)23-16/h3-8,11H,9-10H2,1-2H3
InChIKeyQMRFXMAWVFDTHW-UHFFFAOYSA-N
XLogP3.13
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine (CID 146079972) is N-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine is CSc1ccc2nc(N(C)C3CN(c4cnccn4)C3)sc2c1.
What is the InChIKey of N-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine?
The InChIKey is QMRFXMAWVFDTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S2/c1-20(11-9-21(10-11)15-8-17-5-6-18-15)16-19-13-4-3-12(22-2)7-14(13)23-16/h3-8,11H,9-10H2,1-2H3.
What are the key properties of N-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine?
N-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine has a molecular weight of 343.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-methylsulfanyl-N-(1-pyrazin-2-ylazetidin-3-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 146079972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).