3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile

C13H13N5S — CID 39826147

IUPAC3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile
SMILESCc1nc2c(s1)CCC[C@@H]2Nc1nccnc1C#N
InChIInChI=1S/C13H13N5S/c1-8-17-12-9(3-2-4-11(12)19-8)18-13-10(7-14)15-5-6-16-13/h5-6,9H,2-4H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyQIDQMMJTYYZPGK-VIFPVBQESA-N
MW271.35 g/mol
LogP2.60
Rot. Bonds2

About 3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile

3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile (PubChem CID 39826147) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile
PubChem CID39826147
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile
SMILESCc1nc2c(s1)CCC[C@@H]2Nc1nccnc1C#N
InChIInChI=1S/C13H13N5S/c1-8-17-12-9(3-2-4-11(12)19-8)18-13-10(7-14)15-5-6-16-13/h5-6,9H,2-4H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyQIDQMMJTYYZPGK-VIFPVBQESA-N
XLogP2.60
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile (CID 39826147) is 3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile is Cc1nc2c(s1)CCC[C@@H]2Nc1nccnc1C#N.
What is the InChIKey of 3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is QIDQMMJTYYZPGK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13N5S/c1-8-17-12-9(3-2-4-11(12)19-8)18-13-10(7-14)15-5-6-16-13/h5-6,9H,2-4H2,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of 3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile?
3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 271.35 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 39826147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).