(4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C21H27N3O2S — CID 3232719

IUPAC(4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC3(CCN(Cc4nccs4)CC3)CC2)cc1
InChIInChI=1S/C21H27N3O2S/c1-26-18-4-2-17(3-5-18)20(25)24-13-8-21(9-14-24)6-11-23(12-7-21)16-19-22-10-15-27-19/h2-5,10,15H,6-9,11-14,16H2,1H3
InChIKeyBIQKLAPWLJOMLJ-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.67
Rot. Bonds4

About (4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

(4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 3232719) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID3232719
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC3(CCN(Cc4nccs4)CC3)CC2)cc1
InChIInChI=1S/C21H27N3O2S/c1-26-18-4-2-17(3-5-18)20(25)24-13-8-21(9-14-24)6-11-23(12-7-21)16-19-22-10-15-27-19/h2-5,10,15H,6-9,11-14,16H2,1H3
InChIKeyBIQKLAPWLJOMLJ-UHFFFAOYSA-N
XLogP3.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 3232719) is (4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is COc1ccc(C(=O)N2CCC3(CCN(Cc4nccs4)CC3)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is BIQKLAPWLJOMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-26-18-4-2-17(3-5-18)20(25)24-13-8-21(9-14-24)6-11-23(12-7-21)16-19-22-10-15-27-19/h2-5,10,15H,6-9,11-14,16H2,1H3.
What are the key properties of (4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
(4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 385.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 3232719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).