N-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide

C25H29N5O3S — CID 71147298

IUPACN-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCOc1ccc(Cn2cc(-c3cc(NC(=O)C4CC5CCN4CC5)c(C(N)=O)s3)c(C)n2)cc1
InChIInChI=1S/C25H29N5O3S/c1-15-19(14-30(28-15)13-17-3-5-18(33-2)6-4-17)22-12-20(23(34-22)24(26)31)27-25(32)21-11-16-7-9-29(21)10-8-16/h3-6,12,14,16,21H,7-11,13H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyXOXRHGHARMTLQJ-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.50
Rot. Bonds7

About N-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide

N-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 71147298) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound NameN-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide
PubChem CID71147298
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC NameN-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCOc1ccc(Cn2cc(-c3cc(NC(=O)C4CC5CCN4CC5)c(C(N)=O)s3)c(C)n2)cc1
InChIInChI=1S/C25H29N5O3S/c1-15-19(14-30(28-15)13-17-3-5-18(33-2)6-4-17)22-12-20(23(34-22)24(26)31)27-25(32)21-11-16-7-9-29(21)10-8-16/h3-6,12,14,16,21H,7-11,13H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyXOXRHGHARMTLQJ-UHFFFAOYSA-N
XLogP3.50
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-3H-1,3-thiazol-2-one
CID 66889076
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1-[(4-methoxyphenyl)methyl]-N-pyridin-4-ylazetidine-2-carboxamide
CID 139020635
6-chloro-4-(3-hydroxypyrrolidin-1-yl)-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine-7-carboxamide
CID 175429716
4-(3-hydroxypyrrolidin-1-yl)-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine-7-carboxamide
CID 175816517
1-[[4-(4-methoxyphenoxy)phenyl]methyl]piperidine-4-carboxamide
CID 75504045
ethyl 5-(4-methoxyphenyl)-3-[[(3S)-oxolane-3-carbonyl]amino]thiophene-2-carboxylate
CID 97029225
N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 177360111
1-[4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]phenyl]methylamino]methyl]phenyl]ethanone
CID 176681388
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
CID 174580999
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 135354589
1-[2-(4-methoxyphenyl)ethyl]-3-methylpyrazole-4-carboxylic acid
CID 65446393

Frequently Asked Questions

What is the IUPAC name of N-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of N-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide (CID 71147298) is N-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for N-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for N-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide is COc1ccc(Cn2cc(-c3cc(NC(=O)C4CC5CCN4CC5)c(C(N)=O)s3)c(C)n2)cc1.
What is the InChIKey of N-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is XOXRHGHARMTLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-15-19(14-30(28-15)13-17-3-5-18(33-2)6-4-17)22-12-20(23(34-22)24(26)31)27-25(32)21-11-16-7-9-29(21)10-8-16/h3-6,12,14,16,21H,7-11,13H2,1-2H3,(H2,26,31)(H,27,32).
What are the key properties of N-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide?
N-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-carbamoyl-5-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]thiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 71147298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).