propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate

C17H25N5O4S2 — CID 123250513

IUPACpropan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
SMILESCC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1NC2CC(C#N)CNC2S1
InChIInChI=1S/C17H25N5O4S2/c1-8(2)26-17(25)22-12(23)10-3-4-27-14(10)21-13(24)16-20-11-5-9(6-18)7-19-15(11)28-16/h8-11,14-16,19-20H,3-5,7H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyZQQUJXROTKCMCM-UHFFFAOYSA-N
MW427.55 g/mol
LogP0.33
Rot. Bonds4

About propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate

propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate (PubChem CID 123250513) has the molecular formula C17H25N5O4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
PubChem CID123250513
Molecular FormulaC17H25N5O4S2
Molecular Weight427.55 g/mol
Exact Mass427.13
IUPAC Namepropan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
SMILESCC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1NC2CC(C#N)CNC2S1
InChIInChI=1S/C17H25N5O4S2/c1-8(2)26-17(25)22-12(23)10-3-4-27-14(10)21-13(24)16-20-11-5-9(6-18)7-19-15(11)28-16/h8-11,14-16,19-20H,3-5,7H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyZQQUJXROTKCMCM-UHFFFAOYSA-N
XLogP0.33
TPSA132.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate with MolForge

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Related Compounds

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
propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123875242
propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731555
2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731594
propan-2-yl N-[2-[(7-chloro-1,2,3,4-tetrahydroquinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123689277
propan-2-yl N-[2-(1,2,3,4-tetrahydroquinoxaline-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123376492
propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate
CID 123521591
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
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
methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731564
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
propan-2-yl N-(thiolan-3-yl)carbamate
CID 103062730

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate?
The IUPAC name of propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate (CID 123250513) is propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate is CC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1NC2CC(C#N)CNC2S1.
What is the InChIKey of propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate?
The InChIKey is ZQQUJXROTKCMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4S2/c1-8(2)26-17(25)22-12(23)10-3-4-27-14(10)21-13(24)16-20-11-5-9(6-18)7-19-15(11)28-16/h8-11,14-16,19-20H,3-5,7H2,1-2H3,(H,21,24)(H,22,23,25).
What are the key properties of propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate?
propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate has a molecular weight of 427.55 g/mol, XLogP of 0.33, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123250513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).