(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'}

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

(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 144927693
(E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide
CID 139372590
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 177047727
2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 123178883
2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate
CID 177411368
(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 166480664
(2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 144927850
(2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile
CID 166480533
5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 177047684
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144927992
3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline
CID 115942867
2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile
CID 68944197

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).