(2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide

C28H29FN6O3S — CID 170407624

IUPAC(2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide
SMILESN/C(=C\C=C(/N)N1CCN(C(=O)c2ccc(-c3cncc(O)c3)c(F)c2)CC1)C(=O)NSCc1ccccc1
InChIInChI=1S/C28H29FN6O3S/c29-24-15-20(6-7-23(24)21-14-22(36)17-32-16-21)28(38)35-12-10-34(11-13-35)26(31)9-8-25(30)27(37)33-39-18-19-4-2-1-3-5-19/h1-9,14-17,36H,10-13,18,30-31H2,(H,33,37)/b25-8-,26-9+
InChIKeyLOZVKHHCTDWZPZ-QTQBJPPASA-N
MW548.64 g/mol
LogP2.96
Rot. Bonds8

About (2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide

(2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide (PubChem CID 170407624) has the molecular formula C28H29FN6O3S and a molecular weight of 548.64 g/mol. Its IUPAC name is (2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide
PubChem CID170407624
Molecular FormulaC28H29FN6O3S
Molecular Weight548.64 g/mol
Exact Mass548.20
IUPAC Name(2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide
SMILESN/C(=C\C=C(/N)N1CCN(C(=O)c2ccc(-c3cncc(O)c3)c(F)c2)CC1)C(=O)NSCc1ccccc1
InChIInChI=1S/C28H29FN6O3S/c29-24-15-20(6-7-23(24)21-14-22(36)17-32-16-21)28(38)35-12-10-34(11-13-35)26(31)9-8-25(30)27(37)33-39-18-19-4-2-1-3-5-19/h1-9,14-17,36H,10-13,18,30-31H2,(H,33,37)/b25-8-,26-9+
InChIKeyLOZVKHHCTDWZPZ-QTQBJPPASA-N
XLogP2.96
TPSA137.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide?
The IUPAC name of (2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide (CID 170407624) is (2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide is N/C(=C\C=C(/N)N1CCN(C(=O)c2ccc(-c3cncc(O)c3)c(F)c2)CC1)C(=O)NSCc1ccccc1.
What is the InChIKey of (2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide?
The InChIKey is LOZVKHHCTDWZPZ-QTQBJPPASA-N. The full InChI is InChI=1S/C28H29FN6O3S/c29-24-15-20(6-7-23(24)21-14-22(36)17-32-16-21)28(38)35-12-10-34(11-13-35)26(31)9-8-25(30)27(37)33-39-18-19-4-2-1-3-5-19/h1-9,14-17,36H,10-13,18,30-31H2,(H,33,37)/b25-8-,26-9+.
What are the key properties of (2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide?
(2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide has a molecular weight of 548.64 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide is sourced from PubChem (CID 170407624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).