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

C21H26ClN3O2S — CID 52948443

IUPAC[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone
SMILESCCc1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1
InChIInChI=1S/C21H26ClN3O2S/c1-2-19-23-18(14-28-19)20(26)25-11-12-27-21(15-25)7-9-24(10-8-21)13-16-3-5-17(22)6-4-16/h3-6,14H,2,7-13,15H2,1H3
InChIKeyHNJOKNBVVXSFPS-UHFFFAOYSA-N
MW419.98 g/mol
LogP3.87
Rot. Bonds4

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

[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone (PubChem CID 52948443) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone
PubChem CID52948443
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone
SMILESCCc1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1
InChIInChI=1S/C21H26ClN3O2S/c1-2-19-23-18(14-28-19)20(26)25-11-12-27-21(15-25)7-9-24(10-8-21)13-16-3-5-17(22)6-4-16/h3-6,14H,2,7-13,15H2,1H3
InChIKeyHNJOKNBVVXSFPS-UHFFFAOYSA-N
XLogP3.87
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone (CID 52948443) is [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone is CCc1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1.
What is the InChIKey of [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone?
The InChIKey is HNJOKNBVVXSFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-2-19-23-18(14-28-19)20(26)25-11-12-27-21(15-25)7-9-24(10-8-21)13-16-3-5-17(22)6-4-16/h3-6,14H,2,7-13,15H2,1H3.
What are the key properties of [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone?
[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone has a molecular weight of 419.98 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-ethyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 52948443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).