tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H35F3N4O4S2 — CID 22147989

IUPACtert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(-c3ccc4c(c3)CC3CCC(C4)C34CN(CC(F)(F)F)S(=O)(=O)N4)s2)CC1
InChIInChI=1S/C29H35F3N4O4S2/c1-27(2,3)40-26(37)35-10-8-18(9-11-35)24-15-33-25(41-24)20-5-4-19-13-22-6-7-23(14-21(19)12-20)28(22)16-36(17-29(30,31)32)42(38,39)34-28/h4-5,8,12,15,22-23,34H,6-7,9-11,13-14,16-17H2,1-3H3
InChIKeyBBBRVNGREKOIBQ-UHFFFAOYSA-N
MW624.75 g/mol
LogP5.41
Rot. Bonds3

About tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 22147989) has the molecular formula C29H35F3N4O4S2 and a molecular weight of 624.75 g/mol. Its IUPAC name is tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID22147989
Molecular FormulaC29H35F3N4O4S2
Molecular Weight624.75 g/mol
Exact Mass624.21
IUPAC Nametert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(-c3ccc4c(c3)CC3CCC(C4)C34CN(CC(F)(F)F)S(=O)(=O)N4)s2)CC1
InChIInChI=1S/C29H35F3N4O4S2/c1-27(2,3)40-26(37)35-10-8-18(9-11-35)24-15-33-25(41-24)20-5-4-19-13-22-6-7-23(14-21(19)12-20)28(22)16-36(17-29(30,31)32)42(38,39)34-28/h4-5,8,12,15,22-23,34H,6-7,9-11,13-14,16-17H2,1-3H3
InChIKeyBBBRVNGREKOIBQ-UHFFFAOYSA-N
XLogP5.41
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 22147989) is tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cnc(-c3ccc4c(c3)CC3CCC(C4)C34CN(CC(F)(F)F)S(=O)(=O)N4)s2)CC1.
What is the InChIKey of tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BBBRVNGREKOIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O4S2/c1-27(2,3)40-26(37)35-10-8-18(9-11-35)24-15-33-25(41-24)20-5-4-19-13-22-6-7-23(14-21(19)12-20)28(22)16-36(17-29(30,31)32)42(38,39)34-28/h4-5,8,12,15,22-23,34H,6-7,9-11,13-14,16-17H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 624.75 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-1,3-thiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 22147989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).