tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride

C28H43ClN6O2S2 — CID 157411724

IUPACtert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride
SMILESC.Cl.Cn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)c2sccc21.Cn1nc(C2CCNCC2)c2sccc21
InChIInChI=1S/C16H23N3O2S.C11H15N3S.CH4.ClH/c1-16(2,3)21-15(20)19-8-5-11(6-9-19)13-14-12(7-10-22-14)18(4)17-13;1-14-9-4-7-15-11(9)10(13-14)8-2-5-12-6-3-8;;/h7,10-11H,5-6,8-9H2,1-4H3;4,7-8,12H,2-3,5-6H2,1H3;1H4;1H
InChIKeyGBHRHJFMQJPXJS-UHFFFAOYSA-N
MW595.28 g/mol
LogP6.91
Rot. Bonds2

About tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride

tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride (PubChem CID 157411724) has the molecular formula C28H43ClN6O2S2 and a molecular weight of 595.28 g/mol. Its IUPAC name is tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride
PubChem CID157411724
Molecular FormulaC28H43ClN6O2S2
Molecular Weight595.28 g/mol
Exact Mass594.26
IUPAC Nametert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride
SMILESC.Cl.Cn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)c2sccc21.Cn1nc(C2CCNCC2)c2sccc21
InChIInChI=1S/C16H23N3O2S.C11H15N3S.CH4.ClH/c1-16(2,3)21-15(20)19-8-5-11(6-9-19)13-14-12(7-10-22-14)18(4)17-13;1-14-9-4-7-15-11(9)10(13-14)8-2-5-12-6-3-8;;/h7,10-11H,5-6,8-9H2,1-4H3;4,7-8,12H,2-3,5-6H2,1H3;1H4;1H
InChIKeyGBHRHJFMQJPXJS-UHFFFAOYSA-N
XLogP6.91
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.28
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride?
The IUPAC name of tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride (CID 157411724) is tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride.
What is the SMILES notation for tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride?
The canonical SMILES for tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride is C.Cl.Cn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)c2sccc21.Cn1nc(C2CCNCC2)c2sccc21.
What is the InChIKey of tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride?
The InChIKey is GBHRHJFMQJPXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S.C11H15N3S.CH4.ClH/c1-16(2,3)21-15(20)19-8-5-11(6-9-19)13-14-12(7-10-22-14)18(4)17-13;1-14-9-4-7-15-11(9)10(13-14)8-2-5-12-6-3-8;;/h7,10-11H,5-6,8-9H2,1-4H3;4,7-8,12H,2-3,5-6H2,1H3;1H4;1H.
What are the key properties of tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride?
tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride has a molecular weight of 595.28 g/mol, XLogP of 6.91, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride is sourced from PubChem (CID 157411724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).