(2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine

C18H21N3OS — CID 128971716

IUPAC(2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
SMILESCn1ccnc1[C@H]1OCCC[C@@H]1NCc1cc2ccccc2s1
InChIInChI=1S/C18H21N3OS/c1-21-9-8-19-18(21)17-15(6-4-10-22-17)20-12-14-11-13-5-2-3-7-16(13)23-14/h2-3,5,7-9,11,15,17,20H,4,6,10,12H2,1H3/t15-,17-/m0/s1
InChIKeyZXVRPCJRGHQELZ-RDJZCZTQSA-N
MW327.45 g/mol
LogP3.64
Rot. Bonds4

About (2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine

(2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine (PubChem CID 128971716) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is (2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
PubChem CID128971716
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name(2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
SMILESCn1ccnc1[C@H]1OCCC[C@@H]1NCc1cc2ccccc2s1
InChIInChI=1S/C18H21N3OS/c1-21-9-8-19-18(21)17-15(6-4-10-22-17)20-12-14-11-13-5-2-3-7-16(13)23-14/h2-3,5,7-9,11,15,17,20H,4,6,10,12H2,1H3/t15-,17-/m0/s1
InChIKeyZXVRPCJRGHQELZ-RDJZCZTQSA-N
XLogP3.64
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]oxan-3-amine
CID 128992705
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine
CID 128973094
(2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine
CID 128991372
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]oxan-3-amine
CID 154738050
(2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128965783
(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 129001372
(2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128992415
(2S,3S)-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128993709
(2S,3S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128996194
(2S,3S)-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 129474459
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-3-amine
CID 128976445
(2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine
CID 167859869

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine?
The IUPAC name of (2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine (CID 128971716) is (2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine.
What is the SMILES notation for (2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine?
The canonical SMILES for (2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine is Cn1ccnc1[C@H]1OCCC[C@@H]1NCc1cc2ccccc2s1.
What is the InChIKey of (2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine?
The InChIKey is ZXVRPCJRGHQELZ-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-21-9-8-19-18(21)17-15(6-4-10-22-17)20-12-14-11-13-5-2-3-7-16(13)23-14/h2-3,5,7-9,11,15,17,20H,4,6,10,12H2,1H3/t15-,17-/m0/s1.
What are the key properties of (2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine?
(2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine has a molecular weight of 327.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine is sourced from PubChem (CID 128971716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).