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

C23H30ClN3O2S — CID 52944764

IUPAC(2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
SMILESCC(C)(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1
InChIInChI=1S/C23H30ClN3O2S/c1-22(2,3)21-25-19(15-30-21)20(28)27-12-13-29-23(16-27)8-10-26(11-9-23)14-17-4-6-18(24)7-5-17/h4-7,15H,8-14,16H2,1-3H3
InChIKeyBAXUYIMBZSDPGM-UHFFFAOYSA-N
MW448.03 g/mol
LogP4.60
Rot. Bonds3

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

(2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone (PubChem CID 52944764) has the molecular formula C23H30ClN3O2S and a molecular weight of 448.03 g/mol. Its IUPAC name is (2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone.

Molecular Properties

Compound Name(2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
PubChem CID52944764
Molecular FormulaC23H30ClN3O2S
Molecular Weight448.03 g/mol
Exact Mass447.17
IUPAC Name(2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
SMILESCC(C)(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1
InChIInChI=1S/C23H30ClN3O2S/c1-22(2,3)21-25-19(15-30-21)20(28)27-12-13-29-23(16-27)8-10-26(11-9-23)14-17-4-6-18(24)7-5-17/h4-7,15H,8-14,16H2,1-3H3
InChIKeyBAXUYIMBZSDPGM-UHFFFAOYSA-N
XLogP4.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.03
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
The IUPAC name of (2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone (CID 52944764) is (2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone.
What is the SMILES notation for (2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
The canonical SMILES for (2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone is CC(C)(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1.
What is the InChIKey of (2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
The InChIKey is BAXUYIMBZSDPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2S/c1-22(2,3)21-25-19(15-30-21)20(28)27-12-13-29-23(16-27)8-10-26(11-9-23)14-17-4-6-18(24)7-5-17/h4-7,15H,8-14,16H2,1-3H3.
What are the key properties of (2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
(2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone has a molecular weight of 448.03 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-1,3-thiazol-4-yl)-[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone is sourced from PubChem (CID 52944764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).