tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C22H27N5O3S — CID 25106279

IUPACtert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCOc1cc(Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H27N5O3S/c1-14-11-27(13-23-14)17-7-6-15(10-18(17)29-5)24-20-25-16-8-9-26(12-19(16)31-20)21(28)30-22(2,3)4/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,24,25)
InChIKeySIRCZUPSKUCFIT-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.68
Rot. Bonds4

About tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 25106279) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID25106279
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Nametert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCOc1cc(Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H27N5O3S/c1-14-11-27(13-23-14)17-7-6-15(10-18(17)29-5)24-20-25-16-8-9-26(12-19(16)31-20)21(28)30-22(2,3)4/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,24,25)
InChIKeySIRCZUPSKUCFIT-UHFFFAOYSA-N
XLogP4.68
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,1,1-trifluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one
CID 87190919
5-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-amine
CID 25106370
tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59333773
tert-butyl 2-[(3,4-dimethylbenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24631594
4-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 67424510
tert-butyl 2-[(6-methylpyridine-3-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 36769131
tert-butyl 2-(propan-2-ylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62956988
tert-butyl 2-(2-methoxyethylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62957691
tert-butyl 2-[(2,4-dimethylbenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 36766598
5-O-tert-butyl 2-O-methyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 68644038
tert-butyl 2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 78896624
tert-butyl 2-[(2,5-dichlorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24631573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 25106279) is tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is COc1cc(Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)ccc1-n1cnc(C)c1.
What is the InChIKey of tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is SIRCZUPSKUCFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14-11-27(13-23-14)17-7-6-15(10-18(17)29-5)24-20-25-16-8-9-26(12-19(16)31-20)21(28)30-22(2,3)4/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,24,25).
What are the key properties of tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 441.56 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 25106279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).