1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide

C23H31N4OS+ — CID 8885648

IUPAC1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)cc12
InChIInChI=1S/C23H30N4OS/c1-15-18-11-19(20(28)24-17-12-22(2,3)26-23(4,5)13-17)29-21(18)27(25-15)14-16-9-7-6-8-10-16/h6-11,17,26H,12-14H2,1-5H3,(H,24,28)/p+1
InChIKeyLEFJLZKLJDOBSK-UHFFFAOYSA-O
MW411.60 g/mol
LogP3.47
Rot. Bonds4

About 1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 8885648) has the molecular formula C23H31N4OS+ and a molecular weight of 411.60 g/mol. Its IUPAC name is 1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID8885648
Molecular FormulaC23H31N4OS+
Molecular Weight411.60 g/mol
Exact Mass411.22
IUPAC Name1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)cc12
InChIInChI=1S/C23H30N4OS/c1-15-18-11-19(20(28)24-17-12-22(2,3)26-23(4,5)13-17)29-21(18)27(25-15)14-16-9-7-6-8-10-16/h6-11,17,26H,12-14H2,1-5H3,(H,24,28)/p+1
InChIKeyLEFJLZKLJDOBSK-UHFFFAOYSA-O
XLogP3.47
TPSA63.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-methyl-N-(2-methylpiperidin-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 120598947
N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 167938241
N-(2-benzamidoethyl)-1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659947
2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-cyclopropylacetic acid
CID 120521214
1-benzyl-3-methyl-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 26250054
1-benzyl-3-methyl-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 47005073
1-benzyl-N-[2-(dimethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 18778103
1-benzyl-N-[2-(diethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17442326
methyl 3-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoate
CID 26923771
2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-cyclopropylpropanoic acid
CID 120535877
1-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8797532
1-benzyl-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 24560325

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide (CID 8885648) is 1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccccc2)c2sc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)cc12.
What is the InChIKey of 1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is LEFJLZKLJDOBSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N4OS/c1-15-18-11-19(20(28)24-17-12-22(2,3)26-23(4,5)13-17)29-21(18)27(25-15)14-16-9-7-6-8-10-16/h6-11,17,26H,12-14H2,1-5H3,(H,24,28)/p+1.
What are the key properties of 1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide?
1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 411.60 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 8885648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).