(8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide

C27H42N4O5S — CID 170758686

IUPAC(8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide
SMILESCc1nc(C)c(C(=O)N2C[C@@H](C(=O)N[C@@H]([C@@H](C)OCC34CCC(CC3)OC4)C(C)(C)O)C3(CNC3)C2)s1
InChIInChI=1S/C27H42N4O5S/c1-16-21(37-18(3)29-16)24(33)31-10-20(27(13-31)11-28-12-27)23(32)30-22(25(4,5)34)17(2)35-14-26-8-6-19(7-9-26)36-15-26/h17,19-20,22,28,34H,6-15H2,1-5H3,(H,30,32)/t17-,19?,20+,22+,26?/m1/s1
InChIKeyZNZKVOIYYWIZFS-ZDNKZAFHSA-N
MW534.72 g/mol
LogP2.04
Rot. Bonds8

About (8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide

(8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide (PubChem CID 170758686) has the molecular formula C27H42N4O5S and a molecular weight of 534.72 g/mol. Its IUPAC name is (8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide.

Molecular Properties

Compound Name(8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide
PubChem CID170758686
Molecular FormulaC27H42N4O5S
Molecular Weight534.72 g/mol
Exact Mass534.29
IUPAC Name(8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide
SMILESCc1nc(C)c(C(=O)N2C[C@@H](C(=O)N[C@@H]([C@@H](C)OCC34CCC(CC3)OC4)C(C)(C)O)C3(CNC3)C2)s1
InChIInChI=1S/C27H42N4O5S/c1-16-21(37-18(3)29-16)24(33)31-10-20(27(13-31)11-28-12-27)23(32)30-22(25(4,5)34)17(2)35-14-26-8-6-19(7-9-26)36-15-26/h17,19-20,22,28,34H,6-15H2,1-5H3,(H,30,32)/t17-,19?,20+,22+,26?/m1/s1
InChIKeyZNZKVOIYYWIZFS-ZDNKZAFHSA-N
XLogP2.04
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide?
The IUPAC name of (8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide (CID 170758686) is (8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide.
What is the SMILES notation for (8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide?
The canonical SMILES for (8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide is Cc1nc(C)c(C(=O)N2C[C@@H](C(=O)N[C@@H]([C@@H](C)OCC34CCC(CC3)OC4)C(C)(C)O)C3(CNC3)C2)s1.
What is the InChIKey of (8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide?
The InChIKey is ZNZKVOIYYWIZFS-ZDNKZAFHSA-N. The full InChI is InChI=1S/C27H42N4O5S/c1-16-21(37-18(3)29-16)24(33)31-10-20(27(13-31)11-28-12-27)23(32)30-22(25(4,5)34)17(2)35-14-26-8-6-19(7-9-26)36-15-26/h17,19-20,22,28,34H,6-15H2,1-5H3,(H,30,32)/t17-,19?,20+,22+,26?/m1/s1.
What are the key properties of (8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide?
(8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide has a molecular weight of 534.72 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2,6-diazaspiro[3.4]octane-8-carboxamide is sourced from PubChem (CID 170758686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).