N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide

C31H29FN4O4S — CID 167163502

IUPACN-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
SMILESC#C/C(=C\C=C/C)CS(=O)NC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C31H29FN4O4S/c1-3-5-6-22(4-2)21-41(40)34-30(38)23-7-10-26(11-8-23)35-13-15-36(16-14-35)31(39)24-9-12-28(29(32)18-24)25-17-27(37)20-33-19-25/h2-3,5-12,17-20,37H,13-16,21H2,1H3,(H,34,38)/b5-3-,22-6+
InChIKeyCXTOKTWGOIWSER-AFULJAOHSA-N
MW572.66 g/mol
LogP4.08
Rot. Bonds8

About N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide

N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide (PubChem CID 167163502) has the molecular formula C31H29FN4O4S and a molecular weight of 572.66 g/mol. Its IUPAC name is N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
PubChem CID167163502
Molecular FormulaC31H29FN4O4S
Molecular Weight572.66 g/mol
Exact Mass572.19
IUPAC NameN-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
SMILESC#C/C(=C\C=C/C)CS(=O)NC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C31H29FN4O4S/c1-3-5-6-22(4-2)21-41(40)34-30(38)23-7-10-26(11-8-23)35-13-15-36(16-14-35)31(39)24-9-12-28(29(32)18-24)25-17-27(37)20-33-19-25/h2-3,5-12,17-20,37H,13-16,21H2,1H3,(H,34,38)/b5-3-,22-6+
InChIKeyCXTOKTWGOIWSER-AFULJAOHSA-N
XLogP4.08
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(5-hydroxypyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86566933
N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
CID 164571095
N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide
CID 164571152
[4-[4-[1-(Benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone
CID 167163444
4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169270901
4-[4-[[4-(5-hydroxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270912
4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide
CID 169270983
4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271020
4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169271038
4-[4-[3-Fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid
CID 169271060
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271073
4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271091

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide (CID 167163502) is N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide is C#C/C(=C\C=C/C)CS(=O)NC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1.
What is the InChIKey of N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide?
The InChIKey is CXTOKTWGOIWSER-AFULJAOHSA-N. The full InChI is InChI=1S/C31H29FN4O4S/c1-3-5-6-22(4-2)21-41(40)34-30(38)23-7-10-26(11-8-23)35-13-15-36(16-14-35)31(39)24-9-12-28(29(32)18-24)25-17-27(37)20-33-19-25/h2-3,5-12,17-20,37H,13-16,21H2,1H3,(H,34,38)/b5-3-,22-6+.
What are the key properties of N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide?
N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide has a molecular weight of 572.66 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 167163502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).