5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile

C16H20N6S — CID 56819525

IUPAC5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile
SMILESCc1csc(N2CCCN(c3nnc(C)c(C)c3C#N)CC2)n1
InChIInChI=1S/C16H20N6S/c1-11-10-23-16(18-11)22-6-4-5-21(7-8-22)15-14(9-17)12(2)13(3)19-20-15/h10H,4-8H2,1-3H3
InChIKeyDFYAWTWRCMLHBN-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.45
Rot. Bonds2

About 5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile

5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile (PubChem CID 56819525) has the molecular formula C16H20N6S and a molecular weight of 328.45 g/mol. Its IUPAC name is 5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile
PubChem CID56819525
Molecular FormulaC16H20N6S
Molecular Weight328.45 g/mol
Exact Mass328.15
IUPAC Name5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile
SMILESCc1csc(N2CCCN(c3nnc(C)c(C)c3C#N)CC2)n1
InChIInChI=1S/C16H20N6S/c1-11-10-23-16(18-11)22-6-4-5-21(7-8-22)15-14(9-17)12(2)13(3)19-20-15/h10H,4-8H2,1-3H3
InChIKeyDFYAWTWRCMLHBN-UHFFFAOYSA-N
XLogP2.45
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile (CID 56819525) is 5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile is Cc1csc(N2CCCN(c3nnc(C)c(C)c3C#N)CC2)n1.
What is the InChIKey of 5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile?
The InChIKey is DFYAWTWRCMLHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S/c1-11-10-23-16(18-11)22-6-4-5-21(7-8-22)15-14(9-17)12(2)13(3)19-20-15/h10H,4-8H2,1-3H3.
What are the key properties of 5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile has a molecular weight of 328.45 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 56819525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).