3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid

C25H31N3O4S — CID 130297697

IUPAC3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(NC(C)C2CCS(=O)(=O)CC2)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H31N3O4S/c1-3-19(15-25(29)30)21-6-9-23(27-17(2)20-10-12-33(31,32)13-11-20)24(14-21)28-22-7-4-18(16-26)5-8-22/h4-9,14,17,19-20,27-28H,3,10-13,15H2,1-2H3,(H,29,30)
InChIKeyWEFBYTDKYIRRIT-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.90
Rot. Bonds9

About 3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid

3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid (PubChem CID 130297697) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid
PubChem CID130297697
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(NC(C)C2CCS(=O)(=O)CC2)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H31N3O4S/c1-3-19(15-25(29)30)21-6-9-23(27-17(2)20-10-12-33(31,32)13-11-20)24(14-21)28-22-7-4-18(16-26)5-8-22/h4-9,14,17,19-20,27-28H,3,10-13,15H2,1-2H3,(H,29,30)
InChIKeyWEFBYTDKYIRRIT-UHFFFAOYSA-N
XLogP4.90
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid
CID 130297705
3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid
CID 122587402
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid
CID 122586676
(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422307
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
(3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid
CID 146423489
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid
CID 130297688
3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
CID 122587097
3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid
CID 122586273
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122586600
3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146422383
3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid
CID 122587085

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid?
The IUPAC name of 3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid (CID 130297697) is 3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid?
The canonical SMILES for 3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(NC(C)C2CCS(=O)(=O)CC2)c(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid?
The InChIKey is WEFBYTDKYIRRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-3-19(15-25(29)30)21-6-9-23(27-17(2)20-10-12-33(31,32)13-11-20)24(14-21)28-22-7-4-18(16-26)5-8-22/h4-9,14,17,19-20,27-28H,3,10-13,15H2,1-2H3,(H,29,30).
What are the key properties of 3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid?
3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid has a molecular weight of 469.61 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid is sourced from PubChem (CID 130297697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).