(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C35H51F2N5O5S — CID 171593778

IUPAC(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCC(F)(F)CC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC(C)(C)CC1
InChIInChI=1S/C35H51F2N5O5S/c1-22(47-17-23-6-8-35(36,37)9-7-23)27(31(46)40-12-10-32(2,3)11-13-40)39-28(43)25-16-41(30(45)26-15-38-21-48-26)18-34(25)19-42(20-34)29(44)24-14-33(24,4)5/h15,21-25,27H,6-14,16-20H2,1-5H3,(H,39,43)/t22-,24-,25+,27+/m1/s1
InChIKeyZIIXPOCECVCOFL-MEUOBDGXSA-N
MW691.89 g/mol
LogP4.45
Rot. Bonds9

About (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171593778) has the molecular formula C35H51F2N5O5S and a molecular weight of 691.89 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID171593778
Molecular FormulaC35H51F2N5O5S
Molecular Weight691.89 g/mol
Exact Mass691.36
IUPAC Name(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCC(F)(F)CC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC(C)(C)CC1
InChIInChI=1S/C35H51F2N5O5S/c1-22(47-17-23-6-8-35(36,37)9-7-23)27(31(46)40-12-10-32(2,3)11-13-40)39-28(43)25-16-41(30(45)26-15-38-21-48-26)18-34(25)19-42(20-34)29(44)24-14-33(24,4)5/h15,21-25,27H,6-14,16-20H2,1-5H3,(H,39,43)/t22-,24-,25+,27+/m1/s1
InChIKeyZIIXPOCECVCOFL-MEUOBDGXSA-N
XLogP4.45
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.89
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171593778) is (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H](OCC1CCC(F)(F)CC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC(C)(C)CC1.
What is the InChIKey of (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is ZIIXPOCECVCOFL-MEUOBDGXSA-N. The full InChI is InChI=1S/C35H51F2N5O5S/c1-22(47-17-23-6-8-35(36,37)9-7-23)27(31(46)40-12-10-32(2,3)11-13-40)39-28(43)25-16-41(30(45)26-15-38-21-48-26)18-34(25)19-42(20-34)29(44)24-14-33(24,4)5/h15,21-25,27H,6-14,16-20H2,1-5H3,(H,39,43)/t22-,24-,25+,27+/m1/s1.
What are the key properties of (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 691.89 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171593778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).