(2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide

C24H27N5O2S — CID 71146994

IUPAC(2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCc1nn(Cc2ccccc2)cc1-c1cc(NC(=O)[C@@H]2CC3CCN2CC3)c(C(N)=O)s1
InChIInChI=1S/C24H27N5O2S/c1-15-18(14-29(27-15)13-17-5-3-2-4-6-17)21-12-19(22(32-21)23(25)30)26-24(31)20-11-16-7-9-28(20)10-8-16/h2-6,12,14,16,20H,7-11,13H2,1H3,(H2,25,30)(H,26,31)/t20-/m0/s1
InChIKeyCCVAOMSDHRSQFS-FQEVSTJZSA-N
MW449.58 g/mol
LogP3.49
Rot. Bonds6

About (2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide

(2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 71146994) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is (2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide
PubChem CID71146994
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name(2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCc1nn(Cc2ccccc2)cc1-c1cc(NC(=O)[C@@H]2CC3CCN2CC3)c(C(N)=O)s1
InChIInChI=1S/C24H27N5O2S/c1-15-18(14-29(27-15)13-17-5-3-2-4-6-17)21-12-19(22(32-21)23(25)30)26-24(31)20-11-16-7-9-28(20)10-8-16/h2-6,12,14,16,20H,7-11,13H2,1H3,(H2,25,30)(H,26,31)/t20-/m0/s1
InChIKeyCCVAOMSDHRSQFS-FQEVSTJZSA-N
XLogP3.49
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide with MolForge

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Related Compounds

N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide
CID 78033752
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
2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid
CID 136603311
(3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 136603513
1-benzyl-3-cyclopropylpyrazole-4-carboxamide
CID 156875605
methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate
CID 68762645
(2R)-1-benzyl-N-(4-hydroxy-2-methylphenyl)pyrrolidine-2-carboxamide
CID 129392844
3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-3-methylpyrazol-4-yl)propan-1-one
CID 58081228
methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate
CID 68760433
(2R)-1-benzyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 51861391
N-(1-benzyl-4-chloropyrazol-3-yl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474346

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide (CID 71146994) is (2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide is Cc1nn(Cc2ccccc2)cc1-c1cc(NC(=O)[C@@H]2CC3CCN2CC3)c(C(N)=O)s1.
What is the InChIKey of (2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is CCVAOMSDHRSQFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-15-18(14-29(27-15)13-17-5-3-2-4-6-17)21-12-19(22(32-21)23(25)30)26-24(31)20-11-16-7-9-28(20)10-8-16/h2-6,12,14,16,20H,7-11,13H2,1H3,(H2,25,30)(H,26,31)/t20-/m0/s1.
What are the key properties of (2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide?
(2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(1-benzyl-3-methylpyrazol-4-yl)-2-carbamoylthiophen-3-yl]-1-azabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 71146994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).