N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide

C29H39N5OS — CID 46078057

IUPACN-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide
SMILESCCN1CCN(c2c(CN(CC(C)C)C(=O)CSc3ccccc3)c(C)nn2-c2ccccc2)CC1
InChIInChI=1S/C29H39N5OS/c1-5-31-16-18-32(19-17-31)29-27(24(4)30-34(29)25-12-8-6-9-13-25)21-33(20-23(2)3)28(35)22-36-26-14-10-7-11-15-26/h6-15,23H,5,16-22H2,1-4H3
InChIKeyBCHHEBCYRJHVKA-UHFFFAOYSA-N
MW505.73 g/mol
LogP5.10
Rot. Bonds10

About N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide

N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide (PubChem CID 46078057) has the molecular formula C29H39N5OS and a molecular weight of 505.73 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide
PubChem CID46078057
Molecular FormulaC29H39N5OS
Molecular Weight505.73 g/mol
Exact Mass505.29
IUPAC NameN-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide
SMILESCCN1CCN(c2c(CN(CC(C)C)C(=O)CSc3ccccc3)c(C)nn2-c2ccccc2)CC1
InChIInChI=1S/C29H39N5OS/c1-5-31-16-18-32(19-17-31)29-27(24(4)30-34(29)25-12-8-6-9-13-25)21-33(20-23(2)3)28(35)22-36-26-14-10-7-11-15-26/h6-15,23H,5,16-22H2,1-4H3
InChIKeyBCHHEBCYRJHVKA-UHFFFAOYSA-N
XLogP5.10
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.73
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide
CID 46078054
2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide
CID 46079437
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 46079425
ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate
CID 46080373
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide
CID 93009234
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide
CID 46078984
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]butanamide
CID 46080531
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-2-methoxy-N-(3-methylbutyl)benzamide
CID 46079423
3-cyclopentyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46078967
1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
CID 46079461
4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 42876073
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]propan-2-amine
CID 24716253

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide (CID 46078057) is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide is CCN1CCN(c2c(CN(CC(C)C)C(=O)CSc3ccccc3)c(C)nn2-c2ccccc2)CC1.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide?
The InChIKey is BCHHEBCYRJHVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5OS/c1-5-31-16-18-32(19-17-31)29-27(24(4)30-34(29)25-12-8-6-9-13-25)21-33(20-23(2)3)28(35)22-36-26-14-10-7-11-15-26/h6-15,23H,5,16-22H2,1-4H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide?
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide has a molecular weight of 505.73 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 46078057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).