[9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C20H24ClN3O2S — CID 50925542

IUPAC[9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(Cl)c4)CC3)C2)cs1
InChIInChI=1S/C20H24ClN3O2S/c1-15-22-18(13-27-15)19(25)24-9-10-26-20(14-24)5-7-23(8-6-20)12-16-3-2-4-17(21)11-16/h2-4,11,13H,5-10,12,14H2,1H3
InChIKeyKWUNZCGOPMIGFE-UHFFFAOYSA-N
MW405.95 g/mol
LogP3.61
Rot. Bonds3

About [9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 50925542) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is [9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID50925542
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name[9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(Cl)c4)CC3)C2)cs1
InChIInChI=1S/C20H24ClN3O2S/c1-15-22-18(13-27-15)19(25)24-9-10-26-20(14-24)5-7-23(8-6-20)12-16-3-2-4-17(21)11-16/h2-4,11,13H,5-10,12,14H2,1H3
InChIKeyKWUNZCGOPMIGFE-UHFFFAOYSA-N
XLogP3.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 50925542) is [9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(Cl)c4)CC3)C2)cs1.
What is the InChIKey of [9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is KWUNZCGOPMIGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c1-15-22-18(13-27-15)19(25)24-9-10-26-20(14-24)5-7-23(8-6-20)12-16-3-2-4-17(21)11-16/h2-4,11,13H,5-10,12,14H2,1H3.
What are the key properties of [9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 405.95 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 50925542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).