(1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

C26H28FN3O3S — CID 91092789

IUPAC(1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESCCCN1C[C@]2(NS1(=O)=O)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(-c4ccc(F)cc4)o3)cc2C1
InChIInChI=1S/C26H28FN3O3S/c1-2-11-30-16-26(29-34(30,31)32)21-7-8-22(26)14-20-12-19(4-3-18(20)13-21)25-28-15-24(33-25)17-5-9-23(27)10-6-17/h3-6,9-10,12,15,21-22,29H,2,7-8,11,13-14,16H2,1H3/t21-,22+,26+/m0/s1
InChIKeyDSKWPRCCMRGQMP-VVZHRXSXSA-N
MW481.59 g/mol
LogP4.57
Rot. Bonds4

About (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

(1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (PubChem CID 91092789) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.

Molecular Properties

Compound Name(1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
PubChem CID91092789
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name(1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESCCCN1C[C@]2(NS1(=O)=O)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(-c4ccc(F)cc4)o3)cc2C1
InChIInChI=1S/C26H28FN3O3S/c1-2-11-30-16-26(29-34(30,31)32)21-7-8-22(26)14-20-12-19(4-3-18(20)13-21)25-28-15-24(33-25)17-5-9-23(27)10-6-17/h3-6,9-10,12,15,21-22,29H,2,7-8,11,13-14,16H2,1H3/t21-,22+,26+/m0/s1
InChIKeyDSKWPRCCMRGQMP-VVZHRXSXSA-N
XLogP4.57
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide with MolForge

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Related Compounds

(1'S,4R,10'R)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58631389
(1'S,4R,10'R)-5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58631424
5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 23571175
(1'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58631357
5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 23571209
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]-4-(4-fluorophenyl)-N,N-dimethylimidazole-1-sulfonamide
CID 22148034
5'-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 23571214
(1'S,4R,10'R)-5'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58631374
(1'S,4R,10'R)-5'-(1-methyl-5-pyridin-3-ylpyrazol-3-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58631447
(1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58631381
(1'R,4R,10'S)-5'-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 71121149
5'-[5-(3,3-difluoropiperidin-1-yl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 22148021

Frequently Asked Questions

What is the IUPAC name of (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The IUPAC name of (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (CID 91092789) is (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.
What is the SMILES notation for (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The canonical SMILES for (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is CCCN1C[C@]2(NS1(=O)=O)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(-c4ccc(F)cc4)o3)cc2C1.
What is the InChIKey of (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The InChIKey is DSKWPRCCMRGQMP-VVZHRXSXSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-2-11-30-16-26(29-34(30,31)32)21-7-8-22(26)14-20-12-19(4-3-18(20)13-21)25-28-15-24(33-25)17-5-9-23(27)10-6-17/h3-6,9-10,12,15,21-22,29H,2,7-8,11,13-14,16H2,1H3/t21-,22+,26+/m0/s1.
What are the key properties of (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
(1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide has a molecular weight of 481.59 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is sourced from PubChem (CID 91092789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).