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

C20H22FN3O2S — CID 121281692

IUPACN-[(6S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
SMILESO=C(Nc1sc2c(c1-c1nc(C3CC3)no1)CC[C@H](F)C2)C1=CCCCC1
InChIInChI=1S/C20H22FN3O2S/c21-13-8-9-14-15(10-13)27-20(23-18(25)12-4-2-1-3-5-12)16(14)19-22-17(24-26-19)11-6-7-11/h4,11,13H,1-3,5-10H2,(H,23,25)/t13-/m0/s1
InChIKeyWOBCGTMGESSNQN-ZDUSSCGKSA-N
MW387.48 g/mol
LogP4.94
Rot. Bonds4

About 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

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 (PubChem CID 121281692) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(6S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
PubChem CID121281692
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-[(6S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
SMILESO=C(Nc1sc2c(c1-c1nc(C3CC3)no1)CC[C@H](F)C2)C1=CCCCC1
InChIInChI=1S/C20H22FN3O2S/c21-13-8-9-14-15(10-13)27-20(23-18(25)12-4-2-1-3-5-12)16(14)19-22-17(24-26-19)11-6-7-11/h4,11,13H,1-3,5-10H2,(H,23,25)/t13-/m0/s1
InChIKeyWOBCGTMGESSNQN-ZDUSSCGKSA-N
XLogP4.94
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1sc2c(c1-c1nc(C3CC3)no1)CC[C@H](F)C2)C1=CCCCC1.
What is the InChIKey of 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?
The InChIKey is WOBCGTMGESSNQN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c21-13-8-9-14-15(10-13)27-20(23-18(25)12-4-2-1-3-5-12)16(14)19-22-17(24-26-19)11-6-7-11/h4,11,13H,1-3,5-10H2,(H,23,25)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 387.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121281692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).