(3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid

C25H27N3O3S — CID 67372627

IUPAC(3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCc1sc(-c2noc(-c3ccc(N[C@H]4CCC(C(=O)O)C4)cc3)n2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C25H27N3O3S/c1-12-19-17(11-18-20(19)25(18,2)3)21(32-12)22-27-23(31-28-22)13-4-7-15(8-5-13)26-16-9-6-14(10-16)24(29)30/h4-5,7-8,14,16,18,20,26H,6,9-11H2,1-3H3,(H,29,30)/t14?,16-,18+,20+/m0/s1
InChIKeyHVOOPODPYOBIPH-XLIRACIQSA-N
MW449.58 g/mol
LogP5.73
Rot. Bonds5

About (3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid

(3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (PubChem CID 67372627) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is (3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
PubChem CID67372627
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name(3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCc1sc(-c2noc(-c3ccc(N[C@H]4CCC(C(=O)O)C4)cc3)n2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C25H27N3O3S/c1-12-19-17(11-18-20(19)25(18,2)3)21(32-12)22-27-23(31-28-22)13-4-7-15(8-5-13)26-16-9-6-14(10-16)24(29)30/h4-5,7-8,14,16,18,20,26H,6,9-11H2,1-3H3,(H,29,30)/t14?,16-,18+,20+/m0/s1
InChIKeyHVOOPODPYOBIPH-XLIRACIQSA-N
XLogP5.73
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of (3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (CID 67372627) is (3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for (3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is Cc1sc(-c2noc(-c3ccc(N[C@H]4CCC(C(=O)O)C4)cc3)n2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of (3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The InChIKey is HVOOPODPYOBIPH-XLIRACIQSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-12-19-17(11-18-20(19)25(18,2)3)21(32-12)22-27-23(31-28-22)13-4-7-15(8-5-13)26-16-9-6-14(10-16)24(29)30/h4-5,7-8,14,16,18,20,26H,6,9-11H2,1-3H3,(H,29,30)/t14?,16-,18+,20+/m0/s1.
What are the key properties of (3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
(3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 449.58 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 67372627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).