(3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane

C32H46ClN3O4S — CID 143479002

IUPAC(3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane
SMILESC=CCC/C=C\C(C)CCc1csc(CCNC(=O)C(O)[C@@H](O)C(=O)N2CCN(c3ccccc3Cl)CC2)c1.CC
InChIInChI=1S/C30H40ClN3O4S.C2H6/c1-3-4-5-6-9-22(2)12-13-23-20-24(39-21-23)14-15-32-29(37)27(35)28(36)30(38)34-18-16-33(17-19-34)26-11-8-7-10-25(26)31;1-2/h3,6-11,20-22,27-28,35-36H,1,4-5,12-19H2,2H3,(H,32,37);1-2H3/b9-6-;/t22?,27?,28-;/m1./s1
InChIKeyYAJUUNRHKYXZNS-GFLXMJKBSA-N
MW604.26 g/mol
LogP5.25
Rot. Bonds14

About (3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane

(3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane (PubChem CID 143479002) has the molecular formula C32H46ClN3O4S and a molecular weight of 604.26 g/mol. Its IUPAC name is (3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane.

Molecular Properties

Compound Name(3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane
PubChem CID143479002
Molecular FormulaC32H46ClN3O4S
Molecular Weight604.26 g/mol
Exact Mass603.29
IUPAC Name(3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane
SMILESC=CCC/C=C\C(C)CCc1csc(CCNC(=O)C(O)[C@@H](O)C(=O)N2CCN(c3ccccc3Cl)CC2)c1.CC
InChIInChI=1S/C30H40ClN3O4S.C2H6/c1-3-4-5-6-9-22(2)12-13-23-20-24(39-21-23)14-15-32-29(37)27(35)28(36)30(38)34-18-16-33(17-19-34)26-11-8-7-10-25(26)31;1-2/h3,6-11,20-22,27-28,35-36H,1,4-5,12-19H2,2H3,(H,32,37);1-2H3/b9-6-;/t22?,27?,28-;/m1./s1
InChIKeyYAJUUNRHKYXZNS-GFLXMJKBSA-N
XLogP5.25
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.26
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)butanamide;ethane
CID 143155568
N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 76696518
2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-(2-thiophen-2-ylethyl)butanamide
CID 143155083
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 78782075
(2R,3R)-N-ethyl-2,3-dihydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxobutanamide
CID 143478474
(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[3-[2-(4-fluorophenyl)ethyl]-2,3-dihydrothiophen-5-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
CID 70931101
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9028505
(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
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 28933878
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
4-(2-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109446
N-butyl-4-(2-chlorophenyl)piperazine-1-carboxamide
CID 3398224

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane?
The IUPAC name of (3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane (CID 143479002) is (3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane.
What is the SMILES notation for (3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane?
The canonical SMILES for (3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane is C=CCC/C=C\C(C)CCc1csc(CCNC(=O)C(O)[C@@H](O)C(=O)N2CCN(c3ccccc3Cl)CC2)c1.CC.
What is the InChIKey of (3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane?
The InChIKey is YAJUUNRHKYXZNS-GFLXMJKBSA-N. The full InChI is InChI=1S/C30H40ClN3O4S.C2H6/c1-3-4-5-6-9-22(2)12-13-23-20-24(39-21-23)14-15-32-29(37)27(35)28(36)30(38)34-18-16-33(17-19-34)26-11-8-7-10-25(26)31;1-2/h3,6-11,20-22,27-28,35-36H,1,4-5,12-19H2,2H3,(H,32,37);1-2H3/b9-6-;/t22?,27?,28-;/m1./s1.
What are the key properties of (3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane?
(3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane has a molecular weight of 604.26 g/mol, XLogP of 5.25, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane is sourced from PubChem (CID 143479002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).