benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate

C16H19N3O2S — CID 46878696

IUPACbenzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
SMILESN#C[C@@H]1CS[C@H]2CC[C@@H](NC(=O)OCc3ccccc3)CN12
InChIInChI=1S/C16H19N3O2S/c17-8-14-11-22-15-7-6-13(9-19(14)15)18-16(20)21-10-12-4-2-1-3-5-12/h1-5,13-15H,6-7,9-11H2,(H,18,20)/t13-,14-,15+/m1/s1
InChIKeyBMTCKTDVNVYEEG-KFWWJZLASA-N
MW317.41 g/mol
LogP2.34
Rot. Bonds3

About benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate

benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate (PubChem CID 46878696) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
PubChem CID46878696
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Namebenzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
SMILESN#C[C@@H]1CS[C@H]2CC[C@@H](NC(=O)OCc3ccccc3)CN12
InChIInChI=1S/C16H19N3O2S/c17-8-14-11-22-15-7-6-13(9-19(14)15)18-16(20)21-10-12-4-2-1-3-5-12/h1-5,13-15H,6-7,9-11H2,(H,18,20)/t13-,14-,15+/m1/s1
InChIKeyBMTCKTDVNVYEEG-KFWWJZLASA-N
XLogP2.34
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
The IUPAC name of benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate (CID 46878696) is benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
The canonical SMILES for benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate is N#C[C@@H]1CS[C@H]2CC[C@@H](NC(=O)OCc3ccccc3)CN12.
What is the InChIKey of benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
The InChIKey is BMTCKTDVNVYEEG-KFWWJZLASA-N. The full InChI is InChI=1S/C16H19N3O2S/c17-8-14-11-22-15-7-6-13(9-19(14)15)18-16(20)21-10-12-4-2-1-3-5-12/h1-5,13-15H,6-7,9-11H2,(H,18,20)/t13-,14-,15+/m1/s1.
What are the key properties of benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate has a molecular weight of 317.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate is sourced from PubChem (CID 46878696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).