(6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C18H19N3OS — CID 98056256

IUPAC(6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCc1ccc(-c2noc(-c3c(N)sc4c3CC[C@H](C)C4)n2)cc1
InChIInChI=1S/C18H19N3OS/c1-10-3-6-12(7-4-10)17-20-18(22-21-17)15-13-8-5-11(2)9-14(13)23-16(15)19/h3-4,6-7,11H,5,8-9,19H2,1-2H3/t11-/m0/s1
InChIKeyMEZBZJARSZPMFX-NSHDSACASA-N
MW325.44 g/mol
LogP4.48
Rot. Bonds2

About (6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

(6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 98056256) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is (6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name(6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID98056256
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name(6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCc1ccc(-c2noc(-c3c(N)sc4c3CC[C@H](C)C4)n2)cc1
InChIInChI=1S/C18H19N3OS/c1-10-3-6-12(7-4-10)17-20-18(22-21-17)15-13-8-5-11(2)9-14(13)23-16(15)19/h3-4,6-7,11H,5,8-9,19H2,1-2H3/t11-/m0/s1
InChIKeyMEZBZJARSZPMFX-NSHDSACASA-N
XLogP4.48
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of (6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 98056256) is (6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for (6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for (6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is Cc1ccc(-c2noc(-c3c(N)sc4c3CC[C@H](C)C4)n2)cc1.
What is the InChIKey of (6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is MEZBZJARSZPMFX-NSHDSACASA-N. The full InChI is InChI=1S/C18H19N3OS/c1-10-3-6-12(7-4-10)17-20-18(22-21-17)15-13-8-5-11(2)9-14(13)23-16(15)19/h3-4,6-7,11H,5,8-9,19H2,1-2H3/t11-/m0/s1.
What are the key properties of (6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
(6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 325.44 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 98056256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).