ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate

C16H26N4O4S — CID 123645276

IUPACethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C1CN2CCCCC2N1
InChIInChI=1S/C16H26N4O4S/c1-2-24-16(23)19-13(21)10-6-8-25-15(10)18-14(22)11-9-20-7-4-3-5-12(20)17-11/h10-12,15,17H,2-9H2,1H3,(H,18,22)(H,19,21,23)
InChIKeyBQYFAALACNZCRQ-UHFFFAOYSA-N
MW370.48 g/mol
LogP0.24
Rot. Bonds4

About ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate

ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate (PubChem CID 123645276) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
PubChem CID123645276
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Nameethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C1CN2CCCCC2N1
InChIInChI=1S/C16H26N4O4S/c1-2-24-16(23)19-13(21)10-6-8-25-15(10)18-14(22)11-9-20-7-4-3-5-12(20)17-11/h10-12,15,17H,2-9H2,1H3,(H,18,22)(H,19,21,23)
InChIKeyBQYFAALACNZCRQ-UHFFFAOYSA-N
XLogP0.24
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate (CID 123645276) is ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate is CCOC(=O)NC(=O)C1CCSC1NC(=O)C1CN2CCCCC2N1.
What is the InChIKey of ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate?
The InChIKey is BQYFAALACNZCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-2-24-16(23)19-13(21)10-6-8-25-15(10)18-14(22)11-9-20-7-4-3-5-12(20)17-11/h10-12,15,17H,2-9H2,1H3,(H,18,22)(H,19,21,23).
What are the key properties of ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate?
ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate has a molecular weight of 370.48 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123645276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).