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

C23H31N3O2S — CID 52946068

IUPAC[9-[(2-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1ccccc1CN1CCC2(CC1)CN(C(=O)c1csc(C(C)C)n1)CCO2
InChIInChI=1S/C23H31N3O2S/c1-17(2)21-24-20(15-29-21)22(27)26-12-13-28-23(16-26)8-10-25(11-9-23)14-19-7-5-4-6-18(19)3/h4-7,15,17H,8-14,16H2,1-3H3
InChIKeyBWSIBMJVLHAOKJ-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.08
Rot. Bonds4

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

[9-[(2-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 52946068) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is [9-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID52946068
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name[9-[(2-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1ccccc1CN1CCC2(CC1)CN(C(=O)c1csc(C(C)C)n1)CCO2
InChIInChI=1S/C23H31N3O2S/c1-17(2)21-24-20(15-29-21)22(27)26-12-13-28-23(16-26)8-10-25(11-9-23)14-19-7-5-4-6-18(19)3/h4-7,15,17H,8-14,16H2,1-3H3
InChIKeyBWSIBMJVLHAOKJ-UHFFFAOYSA-N
XLogP4.08
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 52946068) is [9-[(2-methylphenyl)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-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is Cc1ccccc1CN1CCC2(CC1)CN(C(=O)c1csc(C(C)C)n1)CCO2.
What is the InChIKey of [9-[(2-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is BWSIBMJVLHAOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-17(2)21-24-20(15-29-21)22(27)26-12-13-28-23(16-26)8-10-25(11-9-23)14-19-7-5-4-6-18(19)3/h4-7,15,17H,8-14,16H2,1-3H3.
What are the key properties of [9-[(2-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
[9-[(2-methylphenyl)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 413.59 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2-methylphenyl)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 52946068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).