tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C22H30N6O3S — CID 43053770

IUPACtert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc2c(s1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H30N6O3S/c1-14-16(15(2)28(26-14)11-6-10-23)7-8-19(29)25-20-24-17-9-12-27(13-18(17)32-20)21(30)31-22(3,4)5/h6-9,11-13H2,1-5H3,(H,24,25,29)
InChIKeyQMKVMLZZWOOREO-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.73
Rot. Bonds6

About tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 43053770) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID43053770
Molecular FormulaC22H30N6O3S
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC Nametert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc2c(s1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H30N6O3S/c1-14-16(15(2)28(26-14)11-6-10-23)7-8-19(29)25-20-24-17-9-12-27(13-18(17)32-20)21(30)31-22(3,4)5/h6-9,11-13H2,1-5H3,(H,24,25,29)
InChIKeyQMKVMLZZWOOREO-UHFFFAOYSA-N
XLogP3.73
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 43053770) is tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc2c(s1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is QMKVMLZZWOOREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-14-16(15(2)28(26-14)11-6-10-23)7-8-19(29)25-20-24-17-9-12-27(13-18(17)32-20)21(30)31-22(3,4)5/h6-9,11-13H2,1-5H3,(H,24,25,29).
What are the key properties of tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 458.59 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 43053770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).