[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone

C24H28ClN5O3S2 — CID 159983180

About [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone

[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 159983180) has the molecular formula C24H28ClN5O3S2 and a molecular weight of 534.11 g/mol. Its IUPAC name is [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
• PubChem CID: 159983180
• Molecular Formula: C24H28ClN5O3S2
• Molecular Weight: 534.11 g/mol
• Exact Mass: 533.13
• IUPAC Name: [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
• SMILES: O=C(N1CCOCC1)N1CCCC(c2cc(CCc3ccc(Cl)s3)n(C(=O)c3cscn3)n2)CC1
• InChI: InChI=1S/C24H28ClN5O3S2/c25-22-6-5-19(35-22)4-3-18-14-20(27-30(18)23(31)21-15-34-16-26-21)17-2-1-8-28(9-7-17)24(32)29-10-12-33-13-11-29/h5-6,14-17H,1-4,7-13H2
• InChIKey: BNYQZLBHGUBIEB-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.11
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?

The IUPAC name of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone (CID 159983180) is [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?

The canonical SMILES for [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(N1CCOCC1)N1CCCC(c2cc(CCc3ccc(Cl)s3)n(C(=O)c3cscn3)n2)CC1.

What is the InChIKey of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?

The InChIKey is BNYQZLBHGUBIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3S2/c25-22-6-5-19(35-22)4-3-18-14-20(27-30(18)23(31)21-15-34-16-26-21)17-2-1-8-28(9-7-17)24(32)29-10-12-33-13-11-29/h5-6,14-17H,1-4,7-13H2.

What are the key properties of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?

[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 534.11 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 159983180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).