tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate

C29H39N7O4S — CID 171429640

About tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate

tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate (PubChem CID 171429640) has the molecular formula C29H39N7O4S and a molecular weight of 581.74 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate
• PubChem CID: 171429640
• Molecular Formula: C29H39N7O4S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.28
• IUPAC Name: tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate
• SMILES: COc1cc(-c2c(C(C)C)c3nc(C4CCN(CC(=O)N(C)C)CC4)sc3n2C(=O)OC(C)(C)C)cn2ncnc12
• InChI: InChI=1S/C29H39N7O4S/c1-17(2)22-23-27(41-26(32-23)18-9-11-34(12-10-18)15-21(37)33(6)7)36(28(38)40-29(3,4)5)24(22)19-13-20(39-8)25-30-16-31-35(25)14-19/h13-14,16-18H,9-12,15H2,1-8H3
• InChIKey: QNAASHCXYLZAKJ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 107.09 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate?

The IUPAC name of tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate (CID 171429640) is tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate?

The canonical SMILES for tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate is COc1cc(-c2c(C(C)C)c3nc(C4CCN(CC(=O)N(C)C)CC4)sc3n2C(=O)OC(C)(C)C)cn2ncnc12.

What is the InChIKey of tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate?

The InChIKey is QNAASHCXYLZAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O4S/c1-17(2)22-23-27(41-26(32-23)18-9-11-34(12-10-18)15-21(37)33(6)7)36(28(38)40-29(3,4)5)24(22)19-13-20(39-8)25-30-16-31-35(25)14-19/h13-14,16-18H,9-12,15H2,1-8H3.

What are the key properties of tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate?

tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate has a molecular weight of 581.74 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]-5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylpyrrolo[3,2-d][1,3]thiazole-4-carboxylate is sourced from PubChem (CID 171429640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).