(3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane

C16H22N4O2S — CID 97394350

IUPAC(3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
SMILESCc1nc(CO[C@@H]2CO[C@@]3(CCN(Cc4cnc[nH]4)C3)C2)cs1
InChIInChI=1S/C16H22N4O2S/c1-12-19-14(9-23-12)7-21-15-4-16(22-8-15)2-3-20(10-16)6-13-5-17-11-18-13/h5,9,11,15H,2-4,6-8,10H2,1H3,(H,17,18)/t15-,16-/m0/s1
InChIKeyQCTHLMPVTXGDCB-HOTGVXAUSA-N
MW334.45 g/mol
LogP2.12
Rot. Bonds5

About (3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane

(3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 97394350) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
PubChem CID97394350
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name(3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
SMILESCc1nc(CO[C@@H]2CO[C@@]3(CCN(Cc4cnc[nH]4)C3)C2)cs1
InChIInChI=1S/C16H22N4O2S/c1-12-19-14(9-23-12)7-21-15-4-16(22-8-15)2-3-20(10-16)6-13-5-17-11-18-13/h5,9,11,15H,2-4,6-8,10H2,1H3,(H,17,18)/t15-,16-/m0/s1
InChIKeyQCTHLMPVTXGDCB-HOTGVXAUSA-N
XLogP2.12
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane with MolForge

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Related Compounds

7-[(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 134071062
(3S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-8-azaspiro[4.5]decane
CID 97394988
(3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155847228
(2S)-1-[(3S,5R)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]propan-2-ol
CID 124809869
7-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 134073918
(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 97420018
(8S)-2-[(2-methylphenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane
CID 124819367
3-(pyridin-3-ylmethoxy)-7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 134071058
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane
CID 133137709
(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97477913
(3R)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419078
8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane
CID 131661620

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane (CID 97394350) is (3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane is Cc1nc(CO[C@@H]2CO[C@@]3(CCN(Cc4cnc[nH]4)C3)C2)cs1.
What is the InChIKey of (3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is QCTHLMPVTXGDCB-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12-19-14(9-23-12)7-21-15-4-16(22-8-15)2-3-20(10-16)6-13-5-17-11-18-13/h5,9,11,15H,2-4,6-8,10H2,1H3,(H,17,18)/t15-,16-/m0/s1.
What are the key properties of (3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane?
(3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 334.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 97394350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).