tert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate

C27H33N5O5S — CID 154659404

IUPACtert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate
SMILESCOc1ncc(-c2cccc(NC(=O)OC(C)(C)C)c2)c2sc(NC(=O)N3CCC4(CCOCC4)C3)nc12
InChIInChI=1S/C27H33N5O5S/c1-26(2,3)37-25(34)29-18-7-5-6-17(14-18)19-15-28-22(35-4)20-21(19)38-23(30-20)31-24(33)32-11-8-27(16-32)9-12-36-13-10-27/h5-7,14-15H,8-13,16H2,1-4H3,(H,29,34)(H,30,31,33)
InChIKeyGAJHMGSYBCELRS-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.75
Rot. Bonds4

About tert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate

tert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate (PubChem CID 154659404) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is tert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate
PubChem CID154659404
Molecular FormulaC27H33N5O5S
Molecular Weight539.66 g/mol
Exact Mass539.22
IUPAC Nametert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate
SMILESCOc1ncc(-c2cccc(NC(=O)OC(C)(C)C)c2)c2sc(NC(=O)N3CCC4(CCOCC4)C3)nc12
InChIInChI=1S/C27H33N5O5S/c1-26(2,3)37-25(34)29-18-7-5-6-17(14-18)19-15-28-22(35-4)20-21(19)38-23(30-20)31-24(33)32-11-8-27(16-32)9-12-36-13-10-27/h5-7,14-15H,8-13,16H2,1-4H3,(H,29,34)(H,30,31,33)
InChIKeyGAJHMGSYBCELRS-UHFFFAOYSA-N
XLogP5.75
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate (CID 154659404) is tert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate is COc1ncc(-c2cccc(NC(=O)OC(C)(C)C)c2)c2sc(NC(=O)N3CCC4(CCOCC4)C3)nc12.
What is the InChIKey of tert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate?
The InChIKey is GAJHMGSYBCELRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-26(2,3)37-25(34)29-18-7-5-6-17(14-18)19-15-28-22(35-4)20-21(19)38-23(30-20)31-24(33)32-11-8-27(16-32)9-12-36-13-10-27/h5-7,14-15H,8-13,16H2,1-4H3,(H,29,34)(H,30,31,33).
What are the key properties of tert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate?
tert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate has a molecular weight of 539.66 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-methoxy-2-(8-oxa-2-azaspiro[4.5]decane-2-carbonylamino)-[1,3]thiazolo[4,5-c]pyridin-7-yl]phenyl]carbamate is sourced from PubChem (CID 154659404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).