1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one

C28H31ClN2O2S — CID 159252825

IUPAC1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cc1nc(-c2ccc(CCN3CC4(COC4)C3)cc2)sc1-c1cccc(Cl)c1
InChIInChI=1S/C28H31ClN2O2S/c1-19(2)12-24(32)14-25-26(22-4-3-5-23(29)13-22)34-27(30-25)21-8-6-20(7-9-21)10-11-31-15-28(16-31)17-33-18-28/h3-9,13,19H,10-12,14-18H2,1-2H3
InChIKeyKVNCGIHZBSKYIX-UHFFFAOYSA-N
MW495.09 g/mol
LogP6.16
Rot. Bonds9

About 1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one

1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one (PubChem CID 159252825) has the molecular formula C28H31ClN2O2S and a molecular weight of 495.09 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one
PubChem CID159252825
Molecular FormulaC28H31ClN2O2S
Molecular Weight495.09 g/mol
Exact Mass494.18
IUPAC Name1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cc1nc(-c2ccc(CCN3CC4(COC4)C3)cc2)sc1-c1cccc(Cl)c1
InChIInChI=1S/C28H31ClN2O2S/c1-19(2)12-24(32)14-25-26(22-4-3-5-23(29)13-22)34-27(30-25)21-8-6-20(7-9-21)10-11-31-15-28(16-31)17-33-18-28/h3-9,13,19H,10-12,14-18H2,1-2H3
InChIKeyKVNCGIHZBSKYIX-UHFFFAOYSA-N
XLogP6.16
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.09
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 90370597
4-(3-chlorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,2,4-triazol-3-one
CID 161233381
2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 71555434
1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one
CID 159485846
4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 159591443
4-(3-chlorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-1,2,4-triazol-3-one
CID 147097389
2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,3-thiazole-5-carboxylic acid
CID 68808915
2-[4-(3-chlorophenyl)-1-[4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 90370524
4-[2-(3-chlorophenyl)ethyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 110608445
methyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 148550488
2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-2,5-dioxopyrrol-3-yl]-N-propan-2-ylacetamide
CID 71555436
1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089439

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one?
The IUPAC name of 1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one (CID 159252825) is 1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one?
The canonical SMILES for 1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one is CC(C)CC(=O)Cc1nc(-c2ccc(CCN3CC4(COC4)C3)cc2)sc1-c1cccc(Cl)c1.
What is the InChIKey of 1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one?
The InChIKey is KVNCGIHZBSKYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2S/c1-19(2)12-24(32)14-25-26(22-4-3-5-23(29)13-22)34-27(30-25)21-8-6-20(7-9-21)10-11-31-15-28(16-31)17-33-18-28/h3-9,13,19H,10-12,14-18H2,1-2H3.
What are the key properties of 1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one?
1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one has a molecular weight of 495.09 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one is sourced from PubChem (CID 159252825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).