[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine

C17H18N2OS — CID 143576012

IUPAC[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine
SMILESC=C/C=C(\C=C/C)c1nc(SCN)oc1-c1ccccc1
InChIInChI=1S/C17H18N2OS/c1-3-8-13(9-4-2)15-16(14-10-6-5-7-11-14)20-17(19-15)21-12-18/h3-11H,1,12,18H2,2H3/b9-4-,13-8+
InChIKeyLIZOGURYXJDTCY-NTHABNPXSA-N
MW298.41 g/mol
LogP4.50
Rot. Bonds6

About [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine

[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine (PubChem CID 143576012) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine.

Molecular Properties

Compound Name[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine
PubChem CID143576012
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine
SMILESC=C/C=C(\C=C/C)c1nc(SCN)oc1-c1ccccc1
InChIInChI=1S/C17H18N2OS/c1-3-8-13(9-4-2)15-16(14-10-6-5-7-11-14)20-17(19-15)21-12-18/h3-11H,1,12,18H2,2H3/b9-4-,13-8+
InChIKeyLIZOGURYXJDTCY-NTHABNPXSA-N
XLogP4.50
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine 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

ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
CID 138665431
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]naphthalene
CID 142474091
9-(5-hepta-1,3,5-trien-4-ylfuran-2-yl)sulfanylacridine
CID 123148491
5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,11,12-triphenyltetracene
CID 143060546
9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-9-phenylfluorene
CID 163640808
2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile
CID 130392455
ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene
CID 142469927
acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole
CID 176689532
6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine
CID 90296057
7-(3,5-diphenylphenyl)-15-[15-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaene
CID 139483319
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylbenzimidazole
CID 134447803

Frequently Asked Questions

What is the IUPAC name of [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine?
The IUPAC name of [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine (CID 143576012) is [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine.
What is the SMILES notation for [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine?
The canonical SMILES for [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine is C=C/C=C(\C=C/C)c1nc(SCN)oc1-c1ccccc1.
What is the InChIKey of [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine?
The InChIKey is LIZOGURYXJDTCY-NTHABNPXSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-3-8-13(9-4-2)15-16(14-10-6-5-7-11-14)20-17(19-15)21-12-18/h3-11H,1,12,18H2,2H3/b9-4-,13-8+.
What are the key properties of [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine?
[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine has a molecular weight of 298.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine is sourced from PubChem (CID 143576012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).