1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride

C18H28ClN5O2S — CID 119547059

IUPAC1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
SMILESCNCC1CCN(C(=O)C(C)NC(=O)c2cc3c(C)nn(C)c3s2)CC1.Cl
InChIInChI=1S/C18H27N5O2S.ClH/c1-11-14-9-15(26-18(14)22(4)21-11)16(24)20-12(2)17(25)23-7-5-13(6-8-23)10-19-3;/h9,12-13,19H,5-8,10H2,1-4H3,(H,20,24);1H
InChIKeyAJRUUQFTHHEJIE-UHFFFAOYSA-N
MW413.98 g/mol
LogP1.94
Rot. Bonds5

About 1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride

1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride (PubChem CID 119547059) has the molecular formula C18H28ClN5O2S and a molecular weight of 413.98 g/mol. Its IUPAC name is 1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
PubChem CID119547059
Molecular FormulaC18H28ClN5O2S
Molecular Weight413.98 g/mol
Exact Mass413.17
IUPAC Name1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
SMILESCNCC1CCN(C(=O)C(C)NC(=O)c2cc3c(C)nn(C)c3s2)CC1.Cl
InChIInChI=1S/C18H27N5O2S.ClH/c1-11-14-9-15(26-18(14)22(4)21-11)16(24)20-12(2)17(25)23-7-5-13(6-8-23)10-19-3;/h9,12-13,19H,5-8,10H2,1-4H3,(H,20,24);1H
InChIKeyAJRUUQFTHHEJIE-UHFFFAOYSA-N
XLogP1.94
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.98
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
The IUPAC name of 1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride (CID 119547059) is 1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for 1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride is CNCC1CCN(C(=O)C(C)NC(=O)c2cc3c(C)nn(C)c3s2)CC1.Cl.
What is the InChIKey of 1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
The InChIKey is AJRUUQFTHHEJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S.ClH/c1-11-14-9-15(26-18(14)22(4)21-11)16(24)20-12(2)17(25)23-7-5-13(6-8-23)10-19-3;/h9,12-13,19H,5-8,10H2,1-4H3,(H,20,24);1H.
What are the key properties of 1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride has a molecular weight of 413.98 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119547059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).