[4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C21H29N5O3S2 — CID 123755009

IUPAC[4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCc1nc2c(s1)CN(C(=O)OC(C)(C)CCc1nc3c(s1)CN(CC(N)=O)CC3)CC2
InChIInChI=1S/C21H29N5O3S2/c1-13-23-14-6-9-26(11-17(14)30-13)20(28)29-21(2,3)7-4-19-24-15-5-8-25(12-18(22)27)10-16(15)31-19/h4-12H2,1-3H3,(H2,22,27)
InChIKeyBQYGDDIJQIMCBG-UHFFFAOYSA-N
MW463.63 g/mol
LogP2.66
Rot. Bonds6

About [4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

[4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 123755009) has the molecular formula C21H29N5O3S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is [4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name[4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID123755009
Molecular FormulaC21H29N5O3S2
Molecular Weight463.63 g/mol
Exact Mass463.17
IUPAC Name[4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCc1nc2c(s1)CN(C(=O)OC(C)(C)CCc1nc3c(s1)CN(CC(N)=O)CC3)CC2
InChIInChI=1S/C21H29N5O3S2/c1-13-23-14-6-9-26(11-17(14)30-13)20(28)29-21(2,3)7-4-19-24-15-5-8-25(12-18(22)27)10-16(15)31-19/h4-12H2,1-3H3,(H2,22,27)
InChIKeyBQYGDDIJQIMCBG-UHFFFAOYSA-N
XLogP2.66
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate with MolForge

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Related Compounds

N-methyl-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)acetamide
CID 139573239
5-O-tert-butyl 2-O-ethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 45489909
5-(2,2-dimethylpropyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 118375132
1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-phenylethanone
CID 59128876
tert-butyl 2-(2-methoxyethylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62957691
ethyl 2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68643971
2-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid
CID 82155255
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-(propan-2-ylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62956988
2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)acetic acid
CID 139573560
tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 159617839
tert-butyl 2-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
CID 138670636

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of [4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 123755009) is [4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for [4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for [4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is Cc1nc2c(s1)CN(C(=O)OC(C)(C)CCc1nc3c(s1)CN(CC(N)=O)CC3)CC2.
What is the InChIKey of [4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is BQYGDDIJQIMCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S2/c1-13-23-14-6-9-26(11-17(14)30-13)20(28)29-21(2,3)7-4-19-24-15-5-8-25(12-18(22)27)10-16(15)31-19/h4-12H2,1-3H3,(H2,22,27).
What are the key properties of [4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
[4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 463.63 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-amino-2-oxoethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylbutan-2-yl] 2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 123755009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).