(2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

C25H31N3O3S2 — CID 26324204

IUPAC(2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCSc1nc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCOCC2)cs1
InChIInChI=1S/C25H31N3O3S2/c1-32-23-27-20(16-33-23)22(30)28-11-7-24(8-12-28)15-19(24)21(29)26-17-25(9-13-31-14-10-25)18-5-3-2-4-6-18/h2-6,16,19H,7-15,17H2,1H3,(H,26,29)/t19-/m1/s1
InChIKeyACCWANSCHWOSCC-LJQANCHMSA-N
MW485.68 g/mol
LogP3.97
Rot. Bonds6

About (2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 26324204) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is (2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID26324204
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC Name(2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCSc1nc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCOCC2)cs1
InChIInChI=1S/C25H31N3O3S2/c1-32-23-27-20(16-33-23)22(30)28-11-7-24(8-12-28)15-19(24)21(29)26-17-25(9-13-31-14-10-25)18-5-3-2-4-6-18/h2-6,16,19H,7-15,17H2,1H3,(H,26,29)/t19-/m1/s1
InChIKeyACCWANSCHWOSCC-LJQANCHMSA-N
XLogP3.97
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45190452
(2R)-6-(2-phenoxyacetyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42429739
(2S)-6-(2-phenoxyacetyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42429738
(2R)-6-(oxane-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26346946
(2S)-6-(oxane-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26346949
6-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45168168
(2R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26324463
6-(6-oxopyran-3-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126466690
N-[(1-phenylcyclopentyl)methyl]-6-(3-phenylprop-2-enoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 74801916
(2S)-N-[(1-phenylcyclopentyl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42369897
N-[(1-phenylcyclopentyl)methyl]-6-[2-(1,2,4-triazol-1-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126466656
(2R)-6-[(2-hydroxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26276877

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 26324204) is (2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is CSc1nc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCOCC2)cs1.
What is the InChIKey of (2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is ACCWANSCHWOSCC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-32-23-27-20(16-33-23)22(30)28-11-7-24(8-12-28)15-19(24)21(29)26-17-25(9-13-31-14-10-25)18-5-3-2-4-6-18/h2-6,16,19H,7-15,17H2,1H3,(H,26,29)/t19-/m1/s1.
What are the key properties of (2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 485.68 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 26324204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).