1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone

C14H21N3O3S — CID 131639833

IUPAC1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
SMILESCC(=O)N1CCOCC2(CN(Cc3nccs3)CCO2)C1
InChIInChI=1S/C14H21N3O3S/c1-12(18)17-4-5-19-11-14(10-17)9-16(3-6-20-14)8-13-15-2-7-21-13/h2,7H,3-6,8-11H2,1H3
InChIKeyUUDDNLPEWVABCL-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.59
Rot. Bonds2

About 1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone

1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone (PubChem CID 131639833) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
PubChem CID131639833
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
SMILESCC(=O)N1CCOCC2(CN(Cc3nccs3)CCO2)C1
InChIInChI=1S/C14H21N3O3S/c1-12(18)17-4-5-19-11-14(10-17)9-16(3-6-20-14)8-13-15-2-7-21-13/h2,7H,3-6,8-11H2,1H3
InChIKeyUUDDNLPEWVABCL-UHFFFAOYSA-N
XLogP0.59
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone?
The IUPAC name of 1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone (CID 131639833) is 1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone.
What is the SMILES notation for 1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone?
The canonical SMILES for 1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone is CC(=O)N1CCOCC2(CN(Cc3nccs3)CCO2)C1.
What is the InChIKey of 1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone?
The InChIKey is UUDDNLPEWVABCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-12(18)17-4-5-19-11-14(10-17)9-16(3-6-20-14)8-13-15-2-7-21-13/h2,7H,3-6,8-11H2,1H3.
What are the key properties of 1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone?
1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone has a molecular weight of 311.41 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone is sourced from PubChem (CID 131639833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).