N-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine

C31H41ClN4O4S — CID 143153979

IUPACN-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine
SMILESC=C/C(Cc1csc(CNC(=O)C(O)C(O)C(=O)N2CCCC2)c1)=C(Cl)\C=C/C.c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C21H27ClN2O4S.C10H14N2/c1-3-7-17(22)15(4-2)10-14-11-16(29-13-14)12-23-20(27)18(25)19(26)21(28)24-8-5-6-9-24;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h3-4,7,11,13,18-19,25-26H,2,5-6,8-10,12H2,1H3,(H,23,27);1-5,11H,6-9H2/b7-3-,17-15-;
InChIKeyQAQININSYZYXPX-QAULBBJHSA-N
MW601.21 g/mol
LogP3.60
Rot. Bonds10

About N-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine

N-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine (PubChem CID 143153979) has the molecular formula C31H41ClN4O4S and a molecular weight of 601.21 g/mol. Its IUPAC name is N-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine.

Molecular Properties

Compound NameN-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine
PubChem CID143153979
Molecular FormulaC31H41ClN4O4S
Molecular Weight601.21 g/mol
Exact Mass600.25
IUPAC NameN-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine
SMILESC=C/C(Cc1csc(CNC(=O)C(O)C(O)C(=O)N2CCCC2)c1)=C(Cl)\C=C/C.c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C21H27ClN2O4S.C10H14N2/c1-3-7-17(22)15(4-2)10-14-11-16(29-13-14)12-23-20(27)18(25)19(26)21(28)24-8-5-6-9-24;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h3-4,7,11,13,18-19,25-26H,2,5-6,8-10,12H2,1H3,(H,23,27);1-5,11H,6-9H2/b7-3-,17-15-;
InChIKeyQAQININSYZYXPX-QAULBBJHSA-N
XLogP3.60
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.21
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine
CID 143155052
2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)butanamide;ethane
CID 143155568
(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide
CID 143155116
2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid
CID 143479269
(2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
CID 59134471
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methyl-2,3-dihydrobenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
CID 70329803
N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
CID 143479266
N-[(Z)-2-[(E)-3-(2-ethylphenyl)-2-methylprop-1-enyl]sulfanylbut-2-enyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 143154323
4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid
CID 166289673
benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate
CID 59365218
(2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
CID 143478644
N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
CID 58922982

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine?
The IUPAC name of N-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine (CID 143153979) is N-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine.
What is the SMILES notation for N-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine?
The canonical SMILES for N-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine is C=C/C(Cc1csc(CNC(=O)C(O)C(O)C(=O)N2CCCC2)c1)=C(Cl)\C=C/C.c1ccc(N2CCNCC2)cc1.
What is the InChIKey of N-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine?
The InChIKey is QAQININSYZYXPX-QAULBBJHSA-N. The full InChI is InChI=1S/C21H27ClN2O4S.C10H14N2/c1-3-7-17(22)15(4-2)10-14-11-16(29-13-14)12-23-20(27)18(25)19(26)21(28)24-8-5-6-9-24;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h3-4,7,11,13,18-19,25-26H,2,5-6,8-10,12H2,1H3,(H,23,27);1-5,11H,6-9H2/b7-3-,17-15-;.
What are the key properties of N-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine?
N-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine has a molecular weight of 601.21 g/mol, XLogP of 3.60, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2E,4Z)-3-chloro-2-ethenylhexa-2,4-dienyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;1-phenylpiperazine is sourced from PubChem (CID 143153979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).