tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate

C21H28ClN3O2S — CID 58101307

IUPACtert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(CCCN)nc2C1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN3O2S/c1-21(2,3)27-20(26)25-12-10-17-19(24-18(28-17)5-4-11-23)16(25)13-14-6-8-15(22)9-7-14/h6-9,16H,4-5,10-13,23H2,1-3H3
InChIKeyXIBKVZLWEHYXLH-UHFFFAOYSA-N
MW421.99 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 58101307) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
PubChem CID58101307
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC Nametert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(CCCN)nc2C1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN3O2S/c1-21(2,3)27-20(26)25-12-10-17-19(24-18(28-17)5-4-11-23)16(25)13-14-6-8-15(22)9-7-14/h6-9,16H,4-5,10-13,23H2,1-3H3
InChIKeyXIBKVZLWEHYXLH-UHFFFAOYSA-N
XLogP4.76
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl 8-(aminomethyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 171786850
tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 155765912
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
tert-butyl 1-(aminomethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 171786791
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 138670645
tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126618836
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-fluoropropan-2-yl)morpholine-4-carboxylate
CID 155765780
tert-butyl (2R)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155576982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate (CID 58101307) is tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(CCCN)nc2C1Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is XIBKVZLWEHYXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2S/c1-21(2,3)27-20(26)25-12-10-17-19(24-18(28-17)5-4-11-23)16(25)13-14-6-8-15(22)9-7-14/h6-9,16H,4-5,10-13,23H2,1-3H3.
What are the key properties of tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 421.99 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 58101307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).