4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide

C25H28ClN5O4S2 — CID 139897224

About 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide

4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide (PubChem CID 139897224) has the molecular formula C25H28ClN5O4S2 and a molecular weight of 562.12 g/mol. Its IUPAC name is 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide
• PubChem CID: 139897224
• Molecular Formula: C25H28ClN5O4S2
• Molecular Weight: 562.12 g/mol
• Exact Mass: 561.13
• IUPAC Name: 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide
• SMILES: CCN1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)NC)nc2C1
• InChI: InChI=1S/C25H28ClN5O4S2/c1-3-29-9-8-22-20(14-29)28-24(36-22)25(33)31-11-10-30(15-21(31)23(32)27-2)37(34,35)19-7-5-16-12-18(26)6-4-17(16)13-19/h4-7,12-13,21H,3,8-11,14-15H2,1-2H3,(H,27,32)
• InChIKey: SHDJVLYERPSERK-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 102.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.12
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide?

The IUPAC name of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide (CID 139897224) is 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide.

What is the SMILES notation for 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide?

The canonical SMILES for 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide is CCN1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)NC)nc2C1.

What is the InChIKey of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide?

The InChIKey is SHDJVLYERPSERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4S2/c1-3-29-9-8-22-20(14-29)28-24(36-22)25(33)31-11-10-30(15-21(31)23(32)27-2)37(34,35)19-7-5-16-12-18(26)6-4-17(16)13-19/h4-7,12-13,21H,3,8-11,14-15H2,1-2H3,(H,27,32).

What are the key properties of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide?

4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide has a molecular weight of 562.12 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 139897224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).