[(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone

C24H27Cl2N3O3S — CID 174313477

IUPAC[(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2COCc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C24H27Cl2N3O3S/c1-23(2)6-17(23)21(30)29-12-24(13-29)11-28(22(31)20-7-27-14-33-20)8-16(24)10-32-9-15-3-4-18(25)19(26)5-15/h3-5,7,14,16-17H,6,8-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyPPSGPSAXAWDDOL-DLBZAZTESA-N
MW508.47 g/mol
LogP4.61
Rot. Bonds6

About [(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone

[(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone (PubChem CID 174313477) has the molecular formula C24H27Cl2N3O3S and a molecular weight of 508.47 g/mol. Its IUPAC name is [(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone.

Molecular Properties

Compound Name[(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
PubChem CID174313477
Molecular FormulaC24H27Cl2N3O3S
Molecular Weight508.47 g/mol
Exact Mass507.12
IUPAC Name[(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2COCc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C24H27Cl2N3O3S/c1-23(2)6-17(23)21(30)29-12-24(13-29)11-28(22(31)20-7-27-14-33-20)8-16(24)10-32-9-15-3-4-18(25)19(26)5-15/h3-5,7,14,16-17H,6,8-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyPPSGPSAXAWDDOL-DLBZAZTESA-N
XLogP4.61
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
The IUPAC name of [(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone (CID 174313477) is [(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone.
What is the SMILES notation for [(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
The canonical SMILES for [(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2COCc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
The InChIKey is PPSGPSAXAWDDOL-DLBZAZTESA-N. The full InChI is InChI=1S/C24H27Cl2N3O3S/c1-23(2)6-17(23)21(30)29-12-24(13-29)11-28(22(31)20-7-27-14-33-20)8-16(24)10-32-9-15-3-4-18(25)19(26)5-15/h3-5,7,14,16-17H,6,8-13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of [(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
[(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone has a molecular weight of 508.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(3,4-dichlorophenyl)methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone is sourced from PubChem (CID 174313477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).