(1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol

C19H23N3O2S — CID 58751896

IUPAC(1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol
SMILESCn1cc(-c2ccccc2)nc1[C@H](O)[C@@H](O)CNCCc1cccs1
InChIInChI=1S/C19H23N3O2S/c1-22-13-16(14-6-3-2-4-7-14)21-19(22)18(24)17(23)12-20-10-9-15-8-5-11-25-15/h2-8,11,13,17-18,20,23-24H,9-10,12H2,1H3/t17-,18+/m0/s1
InChIKeyOWCSBDDNHCTIIP-ZWKOTPCHSA-N
MW357.48 g/mol
LogP2.38
Rot. Bonds8

About (1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol

(1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol (PubChem CID 58751896) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol
PubChem CID58751896
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol
SMILESCn1cc(-c2ccccc2)nc1[C@H](O)[C@@H](O)CNCCc1cccs1
InChIInChI=1S/C19H23N3O2S/c1-22-13-16(14-6-3-2-4-7-14)21-19(22)18(24)17(23)12-20-10-9-15-8-5-11-25-15/h2-8,11,13,17-18,20,23-24H,9-10,12H2,1H3/t17-,18+/m0/s1
InChIKeyOWCSBDDNHCTIIP-ZWKOTPCHSA-N
XLogP2.38
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol?
The IUPAC name of (1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol (CID 58751896) is (1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol.
What is the SMILES notation for (1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol?
The canonical SMILES for (1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol is Cn1cc(-c2ccccc2)nc1[C@H](O)[C@@H](O)CNCCc1cccs1.
What is the InChIKey of (1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol?
The InChIKey is OWCSBDDNHCTIIP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-22-13-16(14-6-3-2-4-7-14)21-19(22)18(24)17(23)12-20-10-9-15-8-5-11-25-15/h2-8,11,13,17-18,20,23-24H,9-10,12H2,1H3/t17-,18+/m0/s1.
What are the key properties of (1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol?
(1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol has a molecular weight of 357.48 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(1-methyl-4-phenylimidazol-2-yl)-3-(2-thiophen-2-ylethylamino)propane-1,2-diol is sourced from PubChem (CID 58751896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).