N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide

C21H24N4OS — CID 167938241

IUPACN-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(Cn2nc(C)c3cc(C(=O)NC4CC5(C4)CC5N)sc32)cc1
InChIInChI=1S/C21H24N4OS/c1-12-3-5-14(6-4-12)11-25-20-16(13(2)24-25)7-17(27-20)19(26)23-15-8-21(9-15)10-18(21)22/h3-7,15,18H,8-11,22H2,1-2H3,(H,23,26)
InChIKeyCSFOVUIXLUPAIU-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.37
Rot. Bonds4

About N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide

N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 167938241) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID167938241
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(Cn2nc(C)c3cc(C(=O)NC4CC5(C4)CC5N)sc32)cc1
InChIInChI=1S/C21H24N4OS/c1-12-3-5-14(6-4-12)11-25-20-16(13(2)24-25)7-17(27-20)19(26)23-15-8-21(9-15)10-18(21)22/h3-7,15,18H,8-11,22H2,1-2H3,(H,23,26)
InChIKeyCSFOVUIXLUPAIU-UHFFFAOYSA-N
XLogP3.37
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 8885648
N-(cyclopropylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 43050281
[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962993
N-(3-methoxypropyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 24502555
3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 9075039
1-[(4-chlorophenyl)methyl]-3-methyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 32541107
3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 17430757
N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 24517146
3-methyl-1-[(4-methylphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 9393456
1-benzyl-3-methyl-N-(2-methylpiperidin-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 120598947
2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962986
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797

Frequently Asked Questions

What is the IUPAC name of N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 167938241) is N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1ccc(Cn2nc(C)c3cc(C(=O)NC4CC5(C4)CC5N)sc32)cc1.
What is the InChIKey of N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is CSFOVUIXLUPAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-12-3-5-14(6-4-12)11-25-20-16(13(2)24-25)7-17(27-20)19(26)23-15-8-21(9-15)10-18(21)22/h3-7,15,18H,8-11,22H2,1-2H3,(H,23,26).
What are the key properties of N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 380.52 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 167938241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).