N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

C19H27N5OS2 — CID 51114957

About N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (PubChem CID 51114957) has the molecular formula C19H27N5OS2 and a molecular weight of 405.59 g/mol. Its IUPAC name is N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
• PubChem CID: 51114957
• Molecular Formula: C19H27N5OS2
• Molecular Weight: 405.59 g/mol
• Exact Mass: 405.17
• IUPAC Name: N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
• SMILES: Cc1nc(CSCCC(=O)NCc2ccc(N3CCN(C)CC3)nc2)cs1
• InChI: InChI=1S/C19H27N5OS2/c1-15-22-17(14-27-15)13-26-10-5-19(25)21-12-16-3-4-18(20-11-16)24-8-6-23(2)7-9-24/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: JTLSFULZMYPQAV-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.59
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?

The IUPAC name of N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (CID 51114957) is N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

What is the SMILES notation for N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?

The canonical SMILES for N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is Cc1nc(CSCCC(=O)NCc2ccc(N3CCN(C)CC3)nc2)cs1.

What is the InChIKey of N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?

The InChIKey is JTLSFULZMYPQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS2/c1-15-22-17(14-27-15)13-26-10-5-19(25)21-12-16-3-4-18(20-11-16)24-8-6-23(2)7-9-24/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,21,25).

What are the key properties of N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?

N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 405.59 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 51114957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).