N-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C31H29ClFN5O3S — CID 3517179

IUPACN-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCCCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2c2cnn(Cc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C31H29ClFN5O3S/c1-2-3-16-41-27-14-10-24(11-15-27)35-29(39)17-28-30(40)38(25-12-6-22(32)7-13-25)31(42)37(28)26-18-34-36(20-26)19-21-4-8-23(33)9-5-21/h4-15,18,20,28H,2-3,16-17,19H2,1H3,(H,35,39)
InChIKeyAYLRIFMDTSMDQG-UHFFFAOYSA-N
MW606.12 g/mol
LogP6.44
Rot. Bonds11

About N-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 3517179) has the molecular formula C31H29ClFN5O3S and a molecular weight of 606.12 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
PubChem CID3517179
Molecular FormulaC31H29ClFN5O3S
Molecular Weight606.12 g/mol
Exact Mass605.17
IUPAC NameN-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCCCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2c2cnn(Cc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C31H29ClFN5O3S/c1-2-3-16-41-27-14-10-24(11-15-27)35-29(39)17-28-30(40)38(25-12-6-22(32)7-13-25)31(42)37(28)26-18-34-36(20-26)19-21-4-8-23(33)9-5-21/h4-15,18,20,28H,2-3,16-17,19H2,1H3,(H,35,39)
InChIKeyAYLRIFMDTSMDQG-UHFFFAOYSA-N
XLogP6.44
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.12
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The IUPAC name of N-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 3517179) is N-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.
What is the SMILES notation for N-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The canonical SMILES for N-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is CCCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2c2cnn(Cc3ccc(F)cc3)c2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The InChIKey is AYLRIFMDTSMDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O3S/c1-2-3-16-41-27-14-10-24(11-15-27)35-29(39)17-28-30(40)38(25-12-6-22(32)7-13-25)31(42)37(28)26-18-34-36(20-26)19-21-4-8-23(33)9-5-21/h4-15,18,20,28H,2-3,16-17,19H2,1H3,(H,35,39).
What are the key properties of N-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
N-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 606.12 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-2-[1-(4-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 3517179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).