tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H32ClN5O3S — CID 87301563

IUPACtert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(Cc3nc4c(s3)CN(Cl)C=C4N3CCOCC3)CC2C1
InChIInChI=1S/C22H32ClN5O3S/c1-22(2,3)31-21(29)27-10-15-8-25(9-16(15)11-27)14-19-24-20-17(26-4-6-30-7-5-26)12-28(23)13-18(20)32-19/h12,15-16H,4-11,13-14H2,1-3H3
InChIKeyXWULMBIQUXZJFB-UHFFFAOYSA-N
MW482.05 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 87301563) has the molecular formula C22H32ClN5O3S and a molecular weight of 482.05 g/mol. Its IUPAC name is tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID87301563
Molecular FormulaC22H32ClN5O3S
Molecular Weight482.05 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(Cc3nc4c(s3)CN(Cl)C=C4N3CCOCC3)CC2C1
InChIInChI=1S/C22H32ClN5O3S/c1-22(2,3)31-21(29)27-10-15-8-25(9-16(15)11-27)14-19-24-20-17(26-4-6-30-7-5-26)12-28(23)13-18(20)32-19/h12,15-16H,4-11,13-14H2,1-3H3
InChIKeyXWULMBIQUXZJFB-UHFFFAOYSA-N
XLogP3.04
TPSA61.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.05
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 87301563) is tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CN(Cc3nc4c(s3)CN(Cl)C=C4N3CCOCC3)CC2C1.
What is the InChIKey of tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is XWULMBIQUXZJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN5O3S/c1-22(2,3)31-21(29)27-10-15-8-25(9-16(15)11-27)14-19-24-20-17(26-4-6-30-7-5-26)12-28(23)13-18(20)32-19/h12,15-16H,4-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 482.05 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 87301563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).