(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one

C38H64FN5O6S — CID 164604314

IUPAC(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
SMILESCC.CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2C(N)=O)C1.CC1(F)CCC(CO)CC1.CCCC(=O)N1CCC2(CC1)COC2.[H][H]
InChIInChI=1S/C17H22N4O3S.C11H19NO2.C8H15FO.C2H6.H2/c1-16(2)3-10(16)14(23)21-7-17(8-21)6-20(5-11(17)13(18)22)15(24)12-4-19-9-25-12;1-2-3-10(13)12-6-4-11(5-7-12)8-14-9-11;1-8(9)4-2-7(6-10)3-5-8;1-2;/h4,9-11H,3,5-8H2,1-2H3,(H2,18,22);2-9H2,1H3;7,10H,2-6H2,1H3;1-2H3;1H/t10-,11+;;;;/m1..../s1
InChIKeyBKUZFGLDEDZCOE-XTJLUVPXSA-N
MW738.02 g/mol
LogP5.17
Rot. Bonds6

About (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one

(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one (PubChem CID 164604314) has the molecular formula C38H64FN5O6S and a molecular weight of 738.02 g/mol. Its IUPAC name is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one.

Molecular Properties

Compound Name(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
PubChem CID164604314
Molecular FormulaC38H64FN5O6S
Molecular Weight738.02 g/mol
Exact Mass737.46
IUPAC Name(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
SMILESCC.CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2C(N)=O)C1.CC1(F)CCC(CO)CC1.CCCC(=O)N1CCC2(CC1)COC2.[H][H]
InChIInChI=1S/C17H22N4O3S.C11H19NO2.C8H15FO.C2H6.H2/c1-16(2)3-10(16)14(23)21-7-17(8-21)6-20(5-11(17)13(18)22)15(24)12-4-19-9-25-12;1-2-3-10(13)12-6-4-11(5-7-12)8-14-9-11;1-8(9)4-2-7(6-10)3-5-8;1-2;/h4,9-11H,3,5-8H2,1-2H3,(H2,18,22);2-9H2,1H3;7,10H,2-6H2,1H3;1-2H3;1H/t10-,11+;;;;/m1..../s1
InChIKeyBKUZFGLDEDZCOE-XTJLUVPXSA-N
XLogP5.17
TPSA146.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.02
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?
The IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one (CID 164604314) is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one.
What is the SMILES notation for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?
The canonical SMILES for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one is CC.CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2C(N)=O)C1.CC1(F)CCC(CO)CC1.CCCC(=O)N1CCC2(CC1)COC2.[H][H].
What is the InChIKey of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?
The InChIKey is BKUZFGLDEDZCOE-XTJLUVPXSA-N. The full InChI is InChI=1S/C17H22N4O3S.C11H19NO2.C8H15FO.C2H6.H2/c1-16(2)3-10(16)14(23)21-7-17(8-21)6-20(5-11(17)13(18)22)15(24)12-4-19-9-25-12;1-2-3-10(13)12-6-4-11(5-7-12)8-14-9-11;1-8(9)4-2-7(6-10)3-5-8;1-2;/h4,9-11H,3,5-8H2,1-2H3,(H2,18,22);2-9H2,1H3;7,10H,2-6H2,1H3;1-2H3;1H/t10-,11+;;;;/m1..../s1.
What are the key properties of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?
(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one has a molecular weight of 738.02 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide;ethane;(4-fluoro-4-methylcyclohexyl)methanol;molecular hydrogen;1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one is sourced from PubChem (CID 164604314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).