4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one

C13H20N2O2S2 — CID 106380977

IUPAC4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNC2CCOC3(CCSCC3)C2)cs1
InChIInChI=1S/C13H20N2O2S2/c16-12-15-11(9-19-12)8-14-10-1-4-17-13(7-10)2-5-18-6-3-13/h9-10,14H,1-8H2,(H,15,16)
InChIKeyRCTYULUWKSHLCF-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.97
Rot. Bonds3

About 4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one

4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380977) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380977
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNC2CCOC3(CCSCC3)C2)cs1
InChIInChI=1S/C13H20N2O2S2/c16-12-15-11(9-19-12)8-14-10-1-4-17-13(7-10)2-5-18-6-3-13/h9-10,14H,1-8H2,(H,15,16)
InChIKeyRCTYULUWKSHLCF-UHFFFAOYSA-N
XLogP1.97
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one with MolForge

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Related Compounds

4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379837
4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380422
4-[(1-oxaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380855
4-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380991
4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106381072
4-[(6-oxaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 114181414
4-[(5-oxaspiro[3.5]nonan-8-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 114181436

Frequently Asked Questions

What is the IUPAC name of 4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380977) is 4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNC2CCOC3(CCSCC3)C2)cs1.
What is the InChIKey of 4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is RCTYULUWKSHLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c16-12-15-11(9-19-12)8-14-10-1-4-17-13(7-10)2-5-18-6-3-13/h9-10,14H,1-8H2,(H,15,16).
What are the key properties of 4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 300.45 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).