acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one

C26H27FN4OS2 — CID 142887370

IUPACacetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one
SMILESC#C.CSSNc1cc2cccnc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN4OS2.C2H2/c1-31-32-27-23-16-19-3-2-10-26-22(19)15-20(23)6-9-24(30)29-13-11-28(12-14-29)17-18-4-7-21(25)8-5-18;1-2/h2-10,15-16,27H,11-14,17H2,1H3;1-2H/b9-6+;
InChIKeySNMRJSYUDTYSPS-MLBSPLJJSA-N
MW494.66 g/mol
LogP5.32
Rot. Bonds7

About acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one

acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one (PubChem CID 142887370) has the molecular formula C26H27FN4OS2 and a molecular weight of 494.66 g/mol. Its IUPAC name is acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Nameacetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one
PubChem CID142887370
Molecular FormulaC26H27FN4OS2
Molecular Weight494.66 g/mol
Exact Mass494.16
IUPAC Nameacetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one
SMILESC#C.CSSNc1cc2cccnc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN4OS2.C2H2/c1-31-32-27-23-16-19-3-2-10-26-22(19)15-20(23)6-9-24(30)29-13-11-28(12-14-29)17-18-4-7-21(25)8-5-18;1-2/h2-10,15-16,27H,11-14,17H2,1H3;1-2H/b9-6+;
InChIKeySNMRJSYUDTYSPS-MLBSPLJJSA-N
XLogP5.32
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one?
The IUPAC name of acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one (CID 142887370) is acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one.
What is the SMILES notation for acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one?
The canonical SMILES for acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one is C#C.CSSNc1cc2cccnc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one?
The InChIKey is SNMRJSYUDTYSPS-MLBSPLJJSA-N. The full InChI is InChI=1S/C24H25FN4OS2.C2H2/c1-31-32-27-23-16-19-3-2-10-26-22(19)15-20(23)6-9-24(30)29-13-11-28(12-14-29)17-18-4-7-21(25)8-5-18;1-2/h2-10,15-16,27H,11-14,17H2,1H3;1-2H/b9-6+;.
What are the key properties of acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one?
acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one has a molecular weight of 494.66 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 142887370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).