lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C29H33LiN2O3S — CID 23697661

IUPAClithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCCCCCCNCc1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)[C@H](C(=O)[O-])CS2.[Li+]
InChIInChI=1S/C29H34N2O3S.Li/c1-2-3-4-7-15-30-17-24-23(16-21-11-8-10-19-9-5-6-12-22(19)21)26(20-13-14-20)28-31(27(24)32)25(18-35-28)29(33)34;/h5-6,8-12,20,25,30H,2-4,7,13-18H2,1H3,(H,33,34);/q;+1/p-1/t25-;/m0./s1
InChIKeyQUICRXDQIDLQOA-UQIIZPHYSA-M
MW496.60 g/mol
LogP1.54
Rot. Bonds11

About lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 23697661) has the molecular formula C29H33LiN2O3S and a molecular weight of 496.60 g/mol. Its IUPAC name is lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namelithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID23697661
Molecular FormulaC29H33LiN2O3S
Molecular Weight496.60 g/mol
Exact Mass496.24
IUPAC Namelithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCCCCCCNCc1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)[C@H](C(=O)[O-])CS2.[Li+]
InChIInChI=1S/C29H34N2O3S.Li/c1-2-3-4-7-15-30-17-24-23(16-21-11-8-10-19-9-5-6-12-22(19)21)26(20-13-14-20)28-31(27(24)32)25(18-35-28)29(33)34;/h5-6,8-12,20,25,30H,2-4,7,13-18H2,1H3,(H,33,34);/q;+1/p-1/t25-;/m0./s1
InChIKeyQUICRXDQIDLQOA-UQIIZPHYSA-M
XLogP1.54
TPSA74.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 23697661) is lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is CCCCCCNCc1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)[C@H](C(=O)[O-])CS2.[Li+].
What is the InChIKey of lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is QUICRXDQIDLQOA-UQIIZPHYSA-M. The full InChI is InChI=1S/C29H34N2O3S.Li/c1-2-3-4-7-15-30-17-24-23(16-21-11-8-10-19-9-5-6-12-22(19)21)26(20-13-14-20)28-31(27(24)32)25(18-35-28)29(33)34;/h5-6,8-12,20,25,30H,2-4,7,13-18H2,1H3,(H,33,34);/q;+1/p-1/t25-;/m0./s1.
What are the key properties of lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 1.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3R)-8-cyclopropyl-6-[(hexylamino)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 23697661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).