ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate

C15H23FN4O4S2 — CID 140731534

IUPACethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CC(F)SC1NC(=O)C1NC2CNCCC2S1
InChIInChI=1S/C15H23FN4O4S2/c1-2-24-15(23)20-11(21)7-5-10(16)26-13(7)19-12(22)14-18-8-6-17-4-3-9(8)25-14/h7-10,13-14,17-18H,2-6H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyOZRIKOPESQMOQA-UHFFFAOYSA-N
MW406.51 g/mol
LogP0.14
Rot. Bonds4

About ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate

ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate (PubChem CID 140731534) has the molecular formula C15H23FN4O4S2 and a molecular weight of 406.51 g/mol. Its IUPAC name is ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate
PubChem CID140731534
Molecular FormulaC15H23FN4O4S2
Molecular Weight406.51 g/mol
Exact Mass406.11
IUPAC Nameethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CC(F)SC1NC(=O)C1NC2CNCCC2S1
InChIInChI=1S/C15H23FN4O4S2/c1-2-24-15(23)20-11(21)7-5-10(16)26-13(7)19-12(22)14-18-8-6-17-4-3-9(8)25-14/h7-10,13-14,17-18H,2-6H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyOZRIKOPESQMOQA-UHFFFAOYSA-N
XLogP0.14
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate with MolForge

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Related Compounds

cyclopentyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731626
ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123917363
ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate
CID 123408809
ethyl N-pyrrolidin-3-ylcarbamate
CID 11321104
propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate
CID 123231016
ethyl N-[(3R)-pyrrolidin-3-yl]carbamate;hydrochloride
CID 118918439
ethyl N-[2-[[3-(trifluoromethyl)cyclopentanecarbonyl]amino]thiolane-3-carbonyl]carbamate
CID 140731532
ethyl N-(cyclopropanecarbonyl)carbamate
CID 45084465
ethyl N-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)carbamate
CID 69413052
2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide
CID 123999026
ethyl N-[2-(2,3-dihydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123616807
propan-2-yl N-[2-(1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123922052

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate (CID 140731534) is ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate is CCOC(=O)NC(=O)C1CC(F)SC1NC(=O)C1NC2CNCCC2S1.
What is the InChIKey of ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate?
The InChIKey is OZRIKOPESQMOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O4S2/c1-2-24-15(23)20-11(21)7-5-10(16)26-13(7)19-12(22)14-18-8-6-17-4-3-9(8)25-14/h7-10,13-14,17-18H,2-6H2,1H3,(H,19,22)(H,20,21,23).
What are the key properties of ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate?
ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate has a molecular weight of 406.51 g/mol, XLogP of 0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate is sourced from PubChem (CID 140731534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).