(E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane

C27H40N4OS — CID 144928283

IUPAC(E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)CCOC(C)(C)C.CN1CCN(c2ccc3cc(/C=C(\C#N)SN)ccc3c2)CC1
InChIInChI=1S/C18H20N4S.C9H20O/c1-21-6-8-22(9-7-21)17-5-4-15-10-14(2-3-16(15)12-17)11-18(13-19)23-20;1-8(2)6-7-10-9(3,4)5/h2-5,10-12H,6-9,20H2,1H3;8H,6-7H2,1-5H3/b18-11+;
InChIKeyXLKHOCUMJHDMKI-NWBUNABESA-N
MW468.71 g/mol
LogP5.91
Rot. Bonds6

About (E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane

(E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 144928283) has the molecular formula C27H40N4OS and a molecular weight of 468.71 g/mol. Its IUPAC name is (E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name(E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
PubChem CID144928283
Molecular FormulaC27H40N4OS
Molecular Weight468.71 g/mol
Exact Mass468.29
IUPAC Name(E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)CCOC(C)(C)C.CN1CCN(c2ccc3cc(/C=C(\C#N)SN)ccc3c2)CC1
InChIInChI=1S/C18H20N4S.C9H20O/c1-21-6-8-22(9-7-21)17-5-4-15-10-14(2-3-16(15)12-17)11-18(13-19)23-20;1-8(2)6-7-10-9(3,4)5/h2-5,10-12H,6-9,20H2,1H3;8H,6-7H2,1-5H3/b18-11+;
InChIKeyXLKHOCUMJHDMKI-NWBUNABESA-N
XLogP5.91
TPSA65.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 (E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of (E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane (CID 144928283) is (E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for (E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for (E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane is CC(C)CCOC(C)(C)C.CN1CCN(c2ccc3cc(/C=C(\C#N)SN)ccc3c2)CC1.
What is the InChIKey of (E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is XLKHOCUMJHDMKI-NWBUNABESA-N. The full InChI is InChI=1S/C18H20N4S.C9H20O/c1-21-6-8-22(9-7-21)17-5-4-15-10-14(2-3-16(15)12-17)11-18(13-19)23-20;1-8(2)6-7-10-9(3,4)5/h2-5,10-12H,6-9,20H2,1H3;8H,6-7H2,1-5H3/b18-11+;.
What are the key properties of (E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
(E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 468.71 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 144928283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).