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

C13H16N4OS2 — CID 128967887

IUPACN-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide
SMILESCc1nc2c(s1)CCCC2CN(C)C(=O)c1csnn1
InChIInChI=1S/C13H16N4OS2/c1-8-14-12-9(4-3-5-11(12)20-8)6-17(2)13(18)10-7-19-16-15-10/h7,9H,3-6H2,1-2H3
InChIKeyNSQSJPOPCYMZIJ-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.50
Rot. Bonds3

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

N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide (PubChem CID 128967887) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide
PubChem CID128967887
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC NameN-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide
SMILESCc1nc2c(s1)CCCC2CN(C)C(=O)c1csnn1
InChIInChI=1S/C13H16N4OS2/c1-8-14-12-9(4-3-5-11(12)20-8)6-17(2)13(18)10-7-19-16-15-10/h7,9H,3-6H2,1-2H3
InChIKeyNSQSJPOPCYMZIJ-UHFFFAOYSA-N
XLogP2.50
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide?
The IUPAC name of N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide (CID 128967887) is N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide is Cc1nc2c(s1)CCCC2CN(C)C(=O)c1csnn1.
What is the InChIKey of N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide?
The InChIKey is NSQSJPOPCYMZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c1-8-14-12-9(4-3-5-11(12)20-8)6-17(2)13(18)10-7-19-16-15-10/h7,9H,3-6H2,1-2H3.
What are the key properties of N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide?
N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide has a molecular weight of 308.43 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 128967887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).