ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate

C29H37N5O6S2 — CID 11657355

About ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate

ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate (PubChem CID 11657355) has the molecular formula C29H37N5O6S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate
• PubChem CID: 11657355
• Molecular Formula: C29H37N5O6S2
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.22
• IUPAC Name: ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate
• SMILES: CCOC(=O)CN1CC(CNS(=O)(=O)c2ccc(C(CC3CCCC3)C(=O)Nc3nc4ccc(OC)nc4s3)cc2)C1
• InChI: InChI=1S/C29H37N5O6S2/c1-3-40-26(35)18-34-16-20(17-34)15-30-42(37,38)22-10-8-21(9-11-22)23(14-19-6-4-5-7-19)27(36)33-29-31-24-12-13-25(39-2)32-28(24)41-29/h8-13,19-20,23,30H,3-7,14-18H2,1-2H3,(H,31,33,36)
• InChIKey: DPIYLIQHNRZODY-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate?

The IUPAC name of ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate (CID 11657355) is ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate is CCOC(=O)CN1CC(CNS(=O)(=O)c2ccc(C(CC3CCCC3)C(=O)Nc3nc4ccc(OC)nc4s3)cc2)C1.

What is the InChIKey of ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate?

The InChIKey is DPIYLIQHNRZODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6S2/c1-3-40-26(35)18-34-16-20(17-34)15-30-42(37,38)22-10-8-21(9-11-22)23(14-19-6-4-5-7-19)27(36)33-29-31-24-12-13-25(39-2)32-28(24)41-29/h8-13,19-20,23,30H,3-7,14-18H2,1-2H3,(H,31,33,36).

What are the key properties of ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate?

ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate has a molecular weight of 615.78 g/mol, XLogP of 3.78, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylamino]methyl]azetidin-1-yl]acetate is sourced from PubChem (CID 11657355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).