carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide

C18H18F3N3O5S — CID 121281408

IUPACcarbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
SMILESO=C(Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCCC2)C1=CCCC1.O=C(O)O
InChIInChI=1S/C17H16F3N3O2S.CH2O3/c18-17(19,20)16-22-14(25-23-16)12-10-7-3-4-8-11(10)26-15(12)21-13(24)9-5-1-2-6-9;2-1(3)4/h5H,1-4,6-8H2,(H,21,24);(H2,2,3,4)
InChIKeyIANXWIROVYKJHJ-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.97
Rot. Bonds3

About carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide

carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide (PubChem CID 121281408) has the molecular formula C18H18F3N3O5S and a molecular weight of 445.42 g/mol. Its IUPAC name is carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide.

Molecular Properties

Compound Namecarbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
PubChem CID121281408
Molecular FormulaC18H18F3N3O5S
Molecular Weight445.42 g/mol
Exact Mass445.09
IUPAC Namecarbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
SMILESO=C(Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCCC2)C1=CCCC1.O=C(O)O
InChIInChI=1S/C17H16F3N3O2S.CH2O3/c18-17(19,20)16-22-14(25-23-16)12-10-7-3-4-8-11(10)26-15(12)21-13(24)9-5-1-2-6-9;2-1(3)4/h5H,1-4,6-8H2,(H,21,24);(H2,2,3,4)
InChIKeyIANXWIROVYKJHJ-UHFFFAOYSA-N
XLogP4.97
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexene-1-carboxamide
CID 121281658
N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281268
carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
CID 121281789
N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281584
carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281613
carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]cyclopentene-1-carboxamide
CID 121281279
N-[(6S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
CID 121281692
N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281479
N-[(6S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281515
carbonic acid;N-[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide
CID 121281483
4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 39868451
3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 149482976

Frequently Asked Questions

What is the IUPAC name of carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The IUPAC name of carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide (CID 121281408) is carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide.
What is the SMILES notation for carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The canonical SMILES for carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide is O=C(Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCCC2)C1=CCCC1.O=C(O)O.
What is the InChIKey of carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The InChIKey is IANXWIROVYKJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S.CH2O3/c18-17(19,20)16-22-14(25-23-16)12-10-7-3-4-8-11(10)26-15(12)21-13(24)9-5-1-2-6-9;2-1(3)4/h5H,1-4,6-8H2,(H,21,24);(H2,2,3,4).
What are the key properties of carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide has a molecular weight of 445.42 g/mol, XLogP of 4.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide is sourced from PubChem (CID 121281408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).