N-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

C29H37FN4O4S — CID 143153798

IUPACN-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESCCN(C/C=C/C=C(\S)CNC(=O)C(O)C(O)C(=O)N1CCCCC1c1ccc(F)cc1)c1ccccc1N
InChIInChI=1S/C29H37FN4O4S/c1-2-33(25-12-4-3-10-23(25)31)17-7-5-9-22(39)19-32-28(37)26(35)27(36)29(38)34-18-8-6-11-24(34)20-13-15-21(30)16-14-20/h3-5,7,9-10,12-16,24,26-27,35-36,39H,2,6,8,11,17-19,31H2,1H3,(H,32,37)/b7-5+,22-9-
InChIKeyNFZJAYVWSPBNPN-JKFAUIACSA-N
MW556.70 g/mol
LogP3.20
Rot. Bonds11

About N-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

N-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 143153798) has the molecular formula C29H37FN4O4S and a molecular weight of 556.70 g/mol. Its IUPAC name is N-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound NameN-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID143153798
Molecular FormulaC29H37FN4O4S
Molecular Weight556.70 g/mol
Exact Mass556.25
IUPAC NameN-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESCCN(C/C=C/C=C(\S)CNC(=O)C(O)C(O)C(=O)N1CCCCC1c1ccc(F)cc1)c1ccccc1N
InChIInChI=1S/C29H37FN4O4S/c1-2-33(25-12-4-3-10-23(25)31)17-7-5-9-22(39)19-32-28(37)26(35)27(36)29(38)34-18-8-6-11-24(34)20-13-15-21(30)16-14-20/h3-5,7,9-10,12-16,24,26-27,35-36,39H,2,6,8,11,17-19,31H2,1H3,(H,32,37)/b7-5+,22-9-
InChIKeyNFZJAYVWSPBNPN-JKFAUIACSA-N
XLogP3.20
TPSA119.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 70329775
(2R,3R)-N-[[4-(2-aminophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329650
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747022
(2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 58751842
(2R,3R)-N-[[1-(2-aminophenyl)piperidin-4-yl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 70329349
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 119699976
(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329892
2-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]ethanone;hydrochloride
CID 119338691
(3S)-4-amino-1-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-3-methoxybutan-1-one
CID 125120184
3-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119952236
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[2-fluoro-4-(4-fluoro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
CID 70931120
N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 73048238

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of N-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (CID 143153798) is N-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for N-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for N-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is CCN(C/C=C/C=C(\S)CNC(=O)C(O)C(O)C(=O)N1CCCCC1c1ccc(F)cc1)c1ccccc1N.
What is the InChIKey of N-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is NFZJAYVWSPBNPN-JKFAUIACSA-N. The full InChI is InChI=1S/C29H37FN4O4S/c1-2-33(25-12-4-3-10-23(25)31)17-7-5-9-22(39)19-32-28(37)26(35)27(36)29(38)34-18-8-6-11-24(34)20-13-15-21(30)16-14-20/h3-5,7,9-10,12-16,24,26-27,35-36,39H,2,6,8,11,17-19,31H2,1H3,(H,32,37)/b7-5+,22-9-.
What are the key properties of N-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
N-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 556.70 g/mol, XLogP of 3.20, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-6-(2-amino-N-ethylanilino)-2-sulfanylhexa-2,4-dienyl]-4-[2-(4-fluorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 143153798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).