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

C22H28ClN3O2S — CID 52942402

IUPAC[9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(Cl)c4)CC3)C2)cs1
InChIInChI=1S/C22H28ClN3O2S/c1-16(2)20-24-19(14-29-20)21(27)26-10-11-28-22(15-26)6-8-25(9-7-22)13-17-4-3-5-18(23)12-17/h3-5,12,14,16H,6-11,13,15H2,1-2H3
InChIKeyGPARJKKXMHOXEG-UHFFFAOYSA-N
MW434.01 g/mol
LogP4.43
Rot. Bonds4

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

[9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 52942402) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is [9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-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-propan-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID52942402
Molecular FormulaC22H28ClN3O2S
Molecular Weight434.01 g/mol
Exact Mass433.16
IUPAC Name[9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(Cl)c4)CC3)C2)cs1
InChIInChI=1S/C22H28ClN3O2S/c1-16(2)20-24-19(14-29-20)21(27)26-10-11-28-22(15-26)6-8-25(9-7-22)13-17-4-3-5-18(23)12-17/h3-5,12,14,16H,6-11,13,15H2,1-2H3
InChIKeyGPARJKKXMHOXEG-UHFFFAOYSA-N
XLogP4.43
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 54.43
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-propan-2-yl-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-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 52942402) is [9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-thiazol-4-yl)methanone is CC(C)c1nc(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-propan-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is GPARJKKXMHOXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2S/c1-16(2)20-24-19(14-29-20)21(27)26-10-11-28-22(15-26)6-8-25(9-7-22)13-17-4-3-5-18(23)12-17/h3-5,12,14,16H,6-11,13,15H2,1-2H3.
What are the key properties of [9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
[9-[(3-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 434.01 g/mol, XLogP of 4.43, 4 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-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 52942402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).