3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C14H18N4OS — CID 116806756

IUPAC3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESNc1sc2c(c1-c1nc(N3CCCC3)no1)CCCC2
InChIInChI=1S/C14H18N4OS/c15-12-11(9-5-1-2-6-10(9)20-12)13-16-14(17-19-13)18-7-3-4-8-18/h1-8,15H2
InChIKeyCRVRXDISOBKJKV-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.86
Rot. Bonds2

About 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 116806756) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID116806756
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESNc1sc2c(c1-c1nc(N3CCCC3)no1)CCCC2
InChIInChI=1S/C14H18N4OS/c15-12-11(9-5-1-2-6-10(9)20-12)13-16-14(17-19-13)18-7-3-4-8-18/h1-8,15H2
InChIKeyCRVRXDISOBKJKV-UHFFFAOYSA-N
XLogP2.86
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 43145481
3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 79077366
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-1,2-thiazol-5-amine
CID 116808104
3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 65330435
3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 65196649
3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 61392957
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 62716314
3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 79614405
3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 118158535
4,5-dimethyl-3-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)thiophen-2-amine
CID 116807514
3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 103985662
3-pyrrolidin-1-yl-5-(2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole
CID 101107635

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 116806756) is 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is Nc1sc2c(c1-c1nc(N3CCCC3)no1)CCCC2.
What is the InChIKey of 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is CRVRXDISOBKJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c15-12-11(9-5-1-2-6-10(9)20-12)13-16-14(17-19-13)18-7-3-4-8-18/h1-8,15H2.
What are the key properties of 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 290.39 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 116806756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).