(3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane

C16H21N3OS — CID 98778048

IUPAC(3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane
SMILESCc1ccc(CN2CC[C@]3(C[C@@H](n4ccnc4)CO3)C2)s1
InChIInChI=1S/C16H21N3OS/c1-13-2-3-15(21-13)9-18-6-4-16(11-18)8-14(10-20-16)19-7-5-17-12-19/h2-3,5,7,12,14H,4,6,8-11H2,1H3/t14-,16+/m1/s1
InChIKeySLTHEGUMKPSSKK-ZBFHGGJFSA-N
MW303.43 g/mol
LogP2.86
Rot. Bonds3

About (3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane

(3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 98778048) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane
PubChem CID98778048
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane
SMILESCc1ccc(CN2CC[C@]3(C[C@@H](n4ccnc4)CO3)C2)s1
InChIInChI=1S/C16H21N3OS/c1-13-2-3-15(21-13)9-18-6-4-16(11-18)8-14(10-20-16)19-7-5-17-12-19/h2-3,5,7,12,14H,4,6,8-11H2,1H3/t14-,16+/m1/s1
InChIKeySLTHEGUMKPSSKK-ZBFHGGJFSA-N
XLogP2.86
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane (CID 98778048) is (3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane is Cc1ccc(CN2CC[C@]3(C[C@@H](n4ccnc4)CO3)C2)s1.
What is the InChIKey of (3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is SLTHEGUMKPSSKK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-2-3-15(21-13)9-18-6-4-16(11-18)8-14(10-20-16)19-7-5-17-12-19/h2-3,5,7,12,14H,4,6,8-11H2,1H3/t14-,16+/m1/s1.
What are the key properties of (3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane?
(3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 303.43 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 98778048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).