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

C17H28N4O4S — CID 123875242

IUPACpropan-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
SMILESCC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1CNC2CCNC2C1
InChIInChI=1S/C17H28N4O4S/c1-9(2)25-17(24)21-15(23)11-4-6-26-16(11)20-14(22)10-7-13-12(19-8-10)3-5-18-13/h9-13,16,18-19H,3-8H2,1-2H3,(H,20,22)(H,21,23,24)
InChIKeyQSKWKMZMBQONEJ-UHFFFAOYSA-N
MW384.50 g/mol
LogP0.18
Rot. Bonds4

About 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

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 (PubChem CID 123875242) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID123875242
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Namepropan-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
SMILESCC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1CNC2CCNC2C1
InChIInChI=1S/C17H28N4O4S/c1-9(2)25-17(24)21-15(23)11-4-6-26-16(11)20-14(22)10-7-13-12(19-8-10)3-5-18-13/h9-13,16,18-19H,3-8H2,1-2H3,(H,20,22)(H,21,23,24)
InChIKeyQSKWKMZMBQONEJ-UHFFFAOYSA-N
XLogP0.18
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731555
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-[(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
propan-2-yl N-[2-(1,2,3,4-tetrahydroquinoxaline-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123376492
methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731564
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-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate
CID 123231016
(1-acetylpiperidin-4-yl) N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123476453
ethyl N-[2-[[3-(trifluoromethyl)cyclopentanecarbonyl]amino]thiolane-3-carbonyl]carbamate
CID 140731532
2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731594
(2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731713

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1CNC2CCNC2C1.
What is the InChIKey of 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?
The InChIKey is QSKWKMZMBQONEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-9(2)25-17(24)21-15(23)11-4-6-26-16(11)20-14(22)10-7-13-12(19-8-10)3-5-18-13/h9-13,16,18-19H,3-8H2,1-2H3,(H,20,22)(H,21,23,24).
What are the key properties of 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?
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 has a molecular weight of 384.50 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123875242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).