(1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide

C24H31F3N4O4S — CID 58631378

IUPAC(1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide
SMILESO=C(NCC(=O)N1CCCCC1)c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C24H31F3N4O4S/c25-24(26,27)15-31-14-23(29-36(31,34)35)19-6-7-20(23)12-18-10-17(5-4-16(18)11-19)22(33)28-13-21(32)30-8-2-1-3-9-30/h4-5,10,19-20,29H,1-3,6-9,11-15H2,(H,28,33)/t19-,20+,23-/m1/s1
InChIKeySPZMQWMNRRYYPN-ZRCGQRJVSA-N
MW528.60 g/mol
LogP2.00
Rot. Bonds4

About (1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide

(1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide (PubChem CID 58631378) has the molecular formula C24H31F3N4O4S and a molecular weight of 528.60 g/mol. Its IUPAC name is (1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide.

Molecular Properties

Compound Name(1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide
PubChem CID58631378
Molecular FormulaC24H31F3N4O4S
Molecular Weight528.60 g/mol
Exact Mass528.20
IUPAC Name(1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide
SMILESO=C(NCC(=O)N1CCCCC1)c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C24H31F3N4O4S/c25-24(26,27)15-31-14-23(29-36(31,34)35)19-6-7-20(23)12-18-10-17(5-4-16(18)11-19)22(33)28-13-21(32)30-8-2-1-3-9-30/h4-5,10,19-20,29H,1-3,6-9,11-15H2,(H,28,33)/t19-,20+,23-/m1/s1
InChIKeySPZMQWMNRRYYPN-ZRCGQRJVSA-N
XLogP2.00
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide?
The IUPAC name of (1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide (CID 58631378) is (1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide.
What is the SMILES notation for (1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide?
The canonical SMILES for (1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide is O=C(NCC(=O)N1CCCCC1)c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2.
What is the InChIKey of (1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide?
The InChIKey is SPZMQWMNRRYYPN-ZRCGQRJVSA-N. The full InChI is InChI=1S/C24H31F3N4O4S/c25-24(26,27)15-31-14-23(29-36(31,34)35)19-6-7-20(23)12-18-10-17(5-4-16(18)11-19)22(33)28-13-21(32)30-8-2-1-3-9-30/h4-5,10,19-20,29H,1-3,6-9,11-15H2,(H,28,33)/t19-,20+,23-/m1/s1.
What are the key properties of (1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide?
(1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R,10'R)-1,1-dioxo-N-(2-oxo-2-piperidin-1-ylethyl)-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'-carboxamide is sourced from PubChem (CID 58631378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).