N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide

C16H19N5O2S — CID 2549999

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide (PubChem CID 2549999) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide
• PubChem CID: 2549999
• Molecular Formula: C16H19N5O2S
• Molecular Weight: 345.43 g/mol
• Exact Mass: 345.13
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide
• SMILES: CSCC[C@H](NC(=O)C1=CCC(=O)NN1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C16H19N5O2S/c1-24-9-8-12(15-17-10-4-2-3-5-11(10)18-15)19-16(23)13-6-7-14(22)21-20-13/h2-6,12,20H,7-9H2,1H3,(H,17,18)(H,19,23)(H,21,22)/t12-/m0/s1
• InChIKey: ZRWLCKGTVIDFCL-LBPRGKRZSA-N
• XLogP: 1.38
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.43
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide (CID 2549999) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide is CSCC[C@H](NC(=O)C1=CCC(=O)NN1)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide?

The InChIKey is ZRWLCKGTVIDFCL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-24-9-8-12(15-17-10-4-2-3-5-11(10)18-15)19-16(23)13-6-7-14(22)21-20-13/h2-6,12,20H,7-9H2,1H3,(H,17,18)(H,19,23)(H,21,22)/t12-/m0/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide has a molecular weight of 345.43 g/mol, XLogP of 1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide is sourced from PubChem (CID 2549999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).