tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate

C29H40N4O6S2 — CID 67292695

About tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate

tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate (PubChem CID 67292695) has the molecular formula C29H40N4O6S2 and a molecular weight of 604.80 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate
• PubChem CID: 67292695
• Molecular Formula: C29H40N4O6S2
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.24
• IUPAC Name: tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCc1csc(CN2CCC3(CC2)CNCCO3)c1)CC(O)c1ccc(O)c2[nH]c(=O)sc12
• InChI: InChI=1S/C29H40N4O6S2/c1-28(2,3)39-27(37)33(16-23(35)21-4-5-22(34)24-25(21)41-26(36)31-24)10-6-19-14-20(40-17-19)15-32-11-7-29(8-12-32)18-30-9-13-38-29/h4-5,14,17,23,30,34-35H,6-13,15-16,18H2,1-3H3,(H,31,36)
• InChIKey: SRHGSCXNDXCPIM-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 127.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate (CID 67292695) is tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1csc(CN2CCC3(CC2)CNCCO3)c1)CC(O)c1ccc(O)c2[nH]c(=O)sc12.

What is the InChIKey of tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate?

The InChIKey is SRHGSCXNDXCPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6S2/c1-28(2,3)39-27(37)33(16-23(35)21-4-5-22(34)24-25(21)41-26(36)31-24)10-6-19-14-20(40-17-19)15-32-11-7-29(8-12-32)18-30-9-13-38-29/h4-5,14,17,23,30,34-35H,6-13,15-16,18H2,1-3H3,(H,31,36).

What are the key properties of tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate?

tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate has a molecular weight of 604.80 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-[2-[5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)thiophen-3-yl]ethyl]carbamate is sourced from PubChem (CID 67292695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).