N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C23H27ClN6O4S2 — CID 68716697

About N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 68716697) has the molecular formula C23H27ClN6O4S2 and a molecular weight of 551.09 g/mol. Its IUPAC name is N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 68716697
• Molecular Formula: C23H27ClN6O4S2
• Molecular Weight: 551.09 g/mol
• Exact Mass: 550.12
• IUPAC Name: N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: CN1CCc2nc(C(=O)NC3CCN(S(C)(=O)=O)CC3NC(=O)c3cc4ccccc4n3Cl)sc2C1
• InChI: InChI=1S/C23H27ClN6O4S2/c1-28-9-7-16-20(13-28)35-23(27-16)22(32)25-15-8-10-29(36(2,33)34)12-17(15)26-21(31)19-11-14-5-3-4-6-18(14)30(19)24/h3-6,11,15,17H,7-10,12-13H2,1-2H3,(H,25,32)(H,26,31)
• InChIKey: FKMXJPIYVIHQEQ-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.09
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The IUPAC name of N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 68716697) is N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)NC3CCN(S(C)(=O)=O)CC3NC(=O)c3cc4ccccc4n3Cl)sc2C1.

What is the InChIKey of N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The InChIKey is FKMXJPIYVIHQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O4S2/c1-28-9-7-16-20(13-28)35-23(27-16)22(32)25-15-8-10-29(36(2,33)34)12-17(15)26-21(31)19-11-14-5-3-4-6-18(14)30(19)24/h3-6,11,15,17H,7-10,12-13H2,1-2H3,(H,25,32)(H,26,31).

What are the key properties of N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 551.09 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1-chloroindole-2-carbonyl)amino]-1-methylsulfonylpiperidin-4-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 68716697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).