[4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone

C31H31FN4O3S — CID 167163444

IUPAC[4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone
SMILESCC(O)(NSCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C31H31FN4O3S/c1-31(39,34-40-21-22-5-3-2-4-6-22)25-8-10-26(11-9-25)35-13-15-36(16-14-35)30(38)23-7-12-28(29(32)18-23)24-17-27(37)20-33-19-24/h2-12,17-20,34,37,39H,13-16,21H2,1H3
InChIKeyPAIGWKBGBOZUSA-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.16
Rot. Bonds8

About [4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone

[4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone (PubChem CID 167163444) has the molecular formula C31H31FN4O3S and a molecular weight of 558.68 g/mol. Its IUPAC name is [4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone
PubChem CID167163444
Molecular FormulaC31H31FN4O3S
Molecular Weight558.68 g/mol
Exact Mass558.21
IUPAC Name[4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone
SMILESCC(O)(NSCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C31H31FN4O3S/c1-31(39,34-40-21-22-5-3-2-4-6-22)25-8-10-26(11-9-25)35-13-15-36(16-14-35)30(38)23-7-12-28(29(32)18-23)24-17-27(37)20-33-19-24/h2-12,17-20,34,37,39H,13-16,21H2,1H3
InChIKeyPAIGWKBGBOZUSA-UHFFFAOYSA-N
XLogP5.16
TPSA88.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone?
The IUPAC name of [4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone (CID 167163444) is [4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone.
What is the SMILES notation for [4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone?
The canonical SMILES for [4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone is CC(O)(NSCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1.
What is the InChIKey of [4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone?
The InChIKey is PAIGWKBGBOZUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3S/c1-31(39,34-40-21-22-5-3-2-4-6-22)25-8-10-26(11-9-25)35-13-15-36(16-14-35)30(38)23-7-12-28(29(32)18-23)24-17-27(37)20-33-19-24/h2-12,17-20,34,37,39H,13-16,21H2,1H3.
What are the key properties of [4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone?
[4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone has a molecular weight of 558.68 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-(benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone is sourced from PubChem (CID 167163444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).