N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide

C24H27N3O3S2 — CID 41094674

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H27N3O3S2/c1-17-22(18(2)27(26-17)15-19-8-4-3-5-9-19)14-25-24(28)21-10-6-7-11-23(21)31-20-12-13-32(29,30)16-20/h3-11,20H,12-16H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyPTXZVLSJRSMWRV-HXUWFJFHSA-N
MW469.63 g/mol
LogP3.76
Rot. Bonds7

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide (PubChem CID 41094674) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
PubChem CID41094674
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H27N3O3S2/c1-17-22(18(2)27(26-17)15-19-8-4-3-5-9-19)14-25-24(28)21-10-6-7-11-23(21)31-20-12-13-32(29,30)16-20/h3-11,20H,12-16H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyPTXZVLSJRSMWRV-HXUWFJFHSA-N
XLogP3.76
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
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N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 24532851
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CID 8943315
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 43019372
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CID 8944114
N-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide
CID 35739105
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide
CID 17499102
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide (CID 41094674) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The InChIKey is PTXZVLSJRSMWRV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-17-22(18(2)27(26-17)15-19-8-4-3-5-9-19)14-25-24(28)21-10-6-7-11-23(21)31-20-12-13-32(29,30)16-20/h3-11,20H,12-16H2,1-2H3,(H,25,28)/t20-/m1/s1.
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide has a molecular weight of 469.63 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide is sourced from PubChem (CID 41094674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).