tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C27H33ClN6O6S2 — CID 139898121

About tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 139898121) has the molecular formula C27H33ClN6O6S2 and a molecular weight of 637.18 g/mol. Its IUPAC name is tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• PubChem CID: 139898121
• Molecular Formula: C27H33ClN6O6S2
• Molecular Weight: 637.18 g/mol
• Exact Mass: 636.16
• IUPAC Name: tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• SMILES: CNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(s1)CN(C(=O)OC(C)(C)C)C(C)C2
• InChI: InChI=1S/C27H33ClN6O6S2/c1-15-10-19-21(14-34(15)26(37)40-27(2,3)4)41-24(31-19)25(36)33-9-8-32(13-20(33)23(35)29-5)42(38,39)22-12-16-11-17(28)6-7-18(16)30-22/h6-7,11-12,15,20,30H,8-10,13-14H2,1-5H3,(H,29,35)
• InChIKey: AKDAMNHCTJWJEV-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 145.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.18
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 139898121) is tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is CNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(s1)CN(C(=O)OC(C)(C)C)C(C)C2.

What is the InChIKey of tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

The InChIKey is AKDAMNHCTJWJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O6S2/c1-15-10-19-21(14-34(15)26(37)40-27(2,3)4)41-24(31-19)25(36)33-9-8-32(13-20(33)23(35)29-5)42(38,39)22-12-16-11-17(28)6-7-18(16)30-22/h6-7,11-12,15,20,30H,8-10,13-14H2,1-5H3,(H,29,35).

What are the key properties of tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 637.18 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 139898121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).