2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone

C19H29N3O3S — CID 131683934

IUPAC2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone
SMILESCOC1(CC(=O)N2CCCC3(COCCN(c4nccs4)C3)C2)CCC1
InChIInChI=1S/C19H29N3O3S/c1-24-19(5-2-6-19)12-16(23)21-8-3-4-18(13-21)14-22(9-10-25-15-18)17-20-7-11-26-17/h7,11H,2-6,8-10,12-15H2,1H3
InChIKeyWXNFEAOTLUHAKX-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.55
Rot. Bonds4

About 2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone

2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone (PubChem CID 131683934) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone.

Molecular Properties

Compound Name2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone
PubChem CID131683934
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone
SMILESCOC1(CC(=O)N2CCCC3(COCCN(c4nccs4)C3)C2)CCC1
InChIInChI=1S/C19H29N3O3S/c1-24-19(5-2-6-19)12-16(23)21-8-3-4-18(13-21)14-22(9-10-25-15-18)17-20-7-11-26-17/h7,11H,2-6,8-10,12-15H2,1H3
InChIKeyWXNFEAOTLUHAKX-UHFFFAOYSA-N
XLogP2.55
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone?
The IUPAC name of 2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone (CID 131683934) is 2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone.
What is the SMILES notation for 2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone?
The canonical SMILES for 2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone is COC1(CC(=O)N2CCCC3(COCCN(c4nccs4)C3)C2)CCC1.
What is the InChIKey of 2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone?
The InChIKey is WXNFEAOTLUHAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-24-19(5-2-6-19)12-16(23)21-8-3-4-18(13-21)14-22(9-10-25-15-18)17-20-7-11-26-17/h7,11H,2-6,8-10,12-15H2,1H3.
What are the key properties of 2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone?
2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone has a molecular weight of 379.53 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclobutyl)-1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone is sourced from PubChem (CID 131683934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).