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

C16H22N6OS — CID 56802066

IUPACN-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CN(C)CC2CCCN2c2cccnn2)cs1
InChIInChI=1S/C16H22N6OS/c1-12(23)18-16-19-13(11-24-16)9-21(2)10-14-5-4-8-22(14)15-6-3-7-17-20-15/h3,6-7,11,14H,4-5,8-10H2,1-2H3,(H,18,19,23)
InChIKeyRCOZYTHHFJPCET-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.99
Rot. Bonds6

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

N-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 56802066) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID56802066
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC NameN-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CN(C)CC2CCCN2c2cccnn2)cs1
InChIInChI=1S/C16H22N6OS/c1-12(23)18-16-19-13(11-24-16)9-21(2)10-14-5-4-8-22(14)15-6-3-7-17-20-15/h3,6-7,11,14H,4-5,8-10H2,1-2H3,(H,18,19,23)
InChIKeyRCOZYTHHFJPCET-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide (CID 56802066) is N-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CN(C)CC2CCCN2c2cccnn2)cs1.
What is the InChIKey of N-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is RCOZYTHHFJPCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-12(23)18-16-19-13(11-24-16)9-21(2)10-14-5-4-8-22(14)15-6-3-7-17-20-15/h3,6-7,11,14H,4-5,8-10H2,1-2H3,(H,18,19,23).
What are the key properties of N-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 56802066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).