2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C16H22N6OS — CID 56802078

IUPAC2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN(C)CC2CCCN2c2cccnn2)n1
InChIInChI=1S/C16H22N6OS/c1-12-11-24-16(18-12)19-15(23)10-21(2)9-13-5-4-8-22(13)14-6-3-7-17-20-14/h3,6-7,11,13H,4-5,8-10H2,1-2H3,(H,18,19,23)
InChIKeyVJNHSQRRVSKTIL-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.78
Rot. Bonds6

About 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 56802078) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID56802078
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN(C)CC2CCCN2c2cccnn2)n1
InChIInChI=1S/C16H22N6OS/c1-12-11-24-16(18-12)19-15(23)10-21(2)9-13-5-4-8-22(13)14-6-3-7-17-20-14/h3,6-7,11,13H,4-5,8-10H2,1-2H3,(H,18,19,23)
InChIKeyVJNHSQRRVSKTIL-UHFFFAOYSA-N
XLogP1.78
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 56802078) is 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CN(C)CC2CCCN2c2cccnn2)n1.
What is the InChIKey of 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is VJNHSQRRVSKTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-12-11-24-16(18-12)19-15(23)10-21(2)9-13-5-4-8-22(13)14-6-3-7-17-20-14/h3,6-7,11,13H,4-5,8-10H2,1-2H3,(H,18,19,23).
What are the key properties of 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 346.46 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 56802078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).