(1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol

C17H19N3OS — CID 97002395

IUPAC(1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol
SMILESCc1ncc(CNC[C@H](O)c2cccs2)n1-c1ccccc1
InChIInChI=1S/C17H19N3OS/c1-13-19-11-15(20(13)14-6-3-2-4-7-14)10-18-12-16(21)17-8-5-9-22-17/h2-9,11,16,18,21H,10,12H2,1H3/t16-/m0/s1
InChIKeySAJKXQNPUQZDGW-INIZCTEOSA-N
MW313.43 g/mol
LogP3.07
Rot. Bonds6

About (1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol

(1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol (PubChem CID 97002395) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is (1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name(1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol
PubChem CID97002395
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name(1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol
SMILESCc1ncc(CNC[C@H](O)c2cccs2)n1-c1ccccc1
InChIInChI=1S/C17H19N3OS/c1-13-19-11-15(20(13)14-6-3-2-4-7-14)10-18-12-16(21)17-8-5-9-22-17/h2-9,11,16,18,21H,10,12H2,1H3/t16-/m0/s1
InChIKeySAJKXQNPUQZDGW-INIZCTEOSA-N
XLogP3.07
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(furan-2-yl)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]ethanol
CID 111969344
1-cyclopropyl-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]ethanol
CID 79177340
2-methoxy-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]propan-1-amine
CID 102695833
2-[(2-methylpyrazol-3-yl)methylamino]-1-thiophen-2-ylethanol
CID 63302557
N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine
CID 79179946
N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-2-methylsulfanylethanamine
CID 79177785
1-(2-methyl-3-phenylimidazol-4-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106392406
2-[(4-ethylphenyl)methylamino]-1-thiophen-2-ylethanol
CID 113239709
(1R)-2-(propylamino)-1-thiophen-2-ylethanol
CID 39237770
4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline
CID 79178871
4-iodo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline
CID 79178654
2-fluoro-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline
CID 79178875

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol?
The IUPAC name of (1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol (CID 97002395) is (1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol.
What is the SMILES notation for (1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol?
The canonical SMILES for (1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol is Cc1ncc(CNC[C@H](O)c2cccs2)n1-c1ccccc1.
What is the InChIKey of (1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol?
The InChIKey is SAJKXQNPUQZDGW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-13-19-11-15(20(13)14-6-3-2-4-7-14)10-18-12-16(21)17-8-5-9-22-17/h2-9,11,16,18,21H,10,12H2,1H3/t16-/m0/s1.
What are the key properties of (1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol?
(1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol has a molecular weight of 313.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2-methyl-3-phenylimidazol-4-yl)methylamino]-1-thiophen-2-ylethanol is sourced from PubChem (CID 97002395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).