5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride

C18H28ClN5S — CID 129001228

About 5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride

5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride (PubChem CID 129001228) has the molecular formula C18H28ClN5S and a molecular weight of 381.98 g/mol. Its IUPAC name is 5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride.

Molecular Properties

• Compound Name: 5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride
• PubChem CID: 129001228
• Molecular Formula: C18H28ClN5S
• Molecular Weight: 381.98 g/mol
• Exact Mass: 381.18
• IUPAC Name: 5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride
• SMILES: CC(C)c1cnc(CN2CCCC(Nc3ccc(N)nc3)CC2)s1.Cl
• InChI: InChI=1S/C18H27N5S.ClH/c1-13(2)16-11-21-18(24-16)12-23-8-3-4-14(7-9-23)22-15-5-6-17(19)20-10-15;/h5-6,10-11,13-14,22H,3-4,7-9,12H2,1-2H3,(H2,19,20);1H
• InChIKey: URUOTAWXLNYSMY-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 67.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.98
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride?

The IUPAC name of 5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride (CID 129001228) is 5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride.

What is the SMILES notation for 5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride?

The canonical SMILES for 5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride is CC(C)c1cnc(CN2CCCC(Nc3ccc(N)nc3)CC2)s1.Cl.

What is the InChIKey of 5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride?

The InChIKey is URUOTAWXLNYSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S.ClH/c1-13(2)16-11-21-18(24-16)12-23-8-3-4-14(7-9-23)22-15-5-6-17(19)20-10-15;/h5-6,10-11,13-14,22H,3-4,7-9,12H2,1-2H3,(H2,19,20);1H.

What are the key properties of 5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride?

5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride has a molecular weight of 381.98 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine;hydrochloride is sourced from PubChem (CID 129001228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).