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

C16H26N4O4S2 — CID 123922052

IUPACpropan-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
SMILESCC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1NC2CCCNC2S1
InChIInChI=1S/C16H26N4O4S2/c1-8(2)24-16(23)20-11(21)9-5-7-25-13(9)19-12(22)15-18-10-4-3-6-17-14(10)26-15/h8-10,13-15,17-18H,3-7H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyWOTPDKFUFNGHMT-UHFFFAOYSA-N
MW402.54 g/mol
LogP0.58
Rot. Bonds4

About 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

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 (PubChem CID 123922052) has the molecular formula C16H26N4O4S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID123922052
Molecular FormulaC16H26N4O4S2
Molecular Weight402.54 g/mol
Exact Mass402.14
IUPAC Namepropan-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
SMILESCC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1NC2CCCNC2S1
InChIInChI=1S/C16H26N4O4S2/c1-8(2)24-16(23)20-11(21)9-5-7-25-13(9)19-12(22)15-18-10-4-3-6-17-14(10)26-15/h8-10,13-15,17-18H,3-7H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyWOTPDKFUFNGHMT-UHFFFAOYSA-N
XLogP0.58
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1NC2CCCNC2S1.
What is the InChIKey of 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?
The InChIKey is WOTPDKFUFNGHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S2/c1-8(2)24-16(23)20-11(21)9-5-7-25-13(9)19-12(22)15-18-10-4-3-6-17-14(10)26-15/h8-10,13-15,17-18H,3-7H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of 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?
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 has a molecular weight of 402.54 g/mol, XLogP of 0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123922052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).