[(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone

C23H33N3O4S — CID 174313362

IUPAC[(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2COCC2CCCCO2)C1
InChIInChI=1S/C23H33N3O4S/c1-22(2)7-18(22)20(27)26-13-23(14-26)12-25(21(28)19-8-24-15-31-19)9-16(23)10-29-11-17-5-3-4-6-30-17/h8,15-18H,3-7,9-14H2,1-2H3/t16-,17?,18+/m0/s1
InChIKeyNSVVRYBTSMFDTM-PXKIYYGHSA-N
MW447.60 g/mol
LogP2.68
Rot. Bonds6

About [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone

[(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 174313362) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
PubChem CID174313362
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name[(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2COCC2CCCCO2)C1
InChIInChI=1S/C23H33N3O4S/c1-22(2)7-18(22)20(27)26-13-23(14-26)12-25(21(28)19-8-24-15-31-19)9-16(23)10-29-11-17-5-3-4-6-30-17/h8,15-18H,3-7,9-14H2,1-2H3/t16-,17?,18+/m0/s1
InChIKeyNSVVRYBTSMFDTM-PXKIYYGHSA-N
XLogP2.68
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 174313362) is [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2COCC2CCCCO2)C1.
What is the InChIKey of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The InChIKey is NSVVRYBTSMFDTM-PXKIYYGHSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-22(2)7-18(22)20(27)26-13-23(14-26)12-25(21(28)19-8-24-15-31-19)9-16(23)10-29-11-17-5-3-4-6-30-17/h8,15-18H,3-7,9-14H2,1-2H3/t16-,17?,18+/m0/s1.
What are the key properties of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
[(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 447.60 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-(oxan-2-ylmethoxymethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 174313362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).