5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide

C17H18N4OS — CID 129001132

IUPAC5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide
SMILESCc1nc2c(s1)CCCC2CN(C)C(=O)c1ccc(C#N)cn1
InChIInChI=1S/C17H18N4OS/c1-11-20-16-13(4-3-5-15(16)23-11)10-21(2)17(22)14-7-6-12(8-18)9-19-14/h6-7,9,13H,3-5,10H2,1-2H3
InChIKeyOVAJPPWOSXCDQX-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.91
Rot. Bonds3

About 5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide

5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide (PubChem CID 129001132) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide
PubChem CID129001132
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide
SMILESCc1nc2c(s1)CCCC2CN(C)C(=O)c1ccc(C#N)cn1
InChIInChI=1S/C17H18N4OS/c1-11-20-16-13(4-3-5-15(16)23-11)10-21(2)17(22)14-7-6-12(8-18)9-19-14/h6-7,9,13H,3-5,10H2,1-2H3
InChIKeyOVAJPPWOSXCDQX-UHFFFAOYSA-N
XLogP2.91
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide (CID 129001132) is 5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide is Cc1nc2c(s1)CCCC2CN(C)C(=O)c1ccc(C#N)cn1.
What is the InChIKey of 5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide?
The InChIKey is OVAJPPWOSXCDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11-20-16-13(4-3-5-15(16)23-11)10-21(2)17(22)14-7-6-12(8-18)9-19-14/h6-7,9,13H,3-5,10H2,1-2H3.
What are the key properties of 5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide?
5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide has a molecular weight of 326.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 129001132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).