(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine

C17H23N3O2S — CID 97103592

IUPAC(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine
SMILESCc1nccn1-c1ccc([C@@H](C)NC[C@@H]2CCCS2(=O)=O)cc1
InChIInChI=1S/C17H23N3O2S/c1-13(19-12-17-4-3-11-23(17,21)22)15-5-7-16(8-6-15)20-10-9-18-14(20)2/h5-10,13,17,19H,3-4,11-12H2,1-2H3/t13-,17+/m1/s1
InChIKeyVQDKHQMLRYECNV-DYVFJYSZSA-N
MW333.46 g/mol
LogP2.41
Rot. Bonds5

About (1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine

(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine (PubChem CID 97103592) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine
PubChem CID97103592
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine
SMILESCc1nccn1-c1ccc([C@@H](C)NC[C@@H]2CCCS2(=O)=O)cc1
InChIInChI=1S/C17H23N3O2S/c1-13(19-12-17-4-3-11-23(17,21)22)15-5-7-16(8-6-15)20-10-9-18-14(20)2/h5-10,13,17,19H,3-4,11-12H2,1-2H3/t13-,17+/m1/s1
InChIKeyVQDKHQMLRYECNV-DYVFJYSZSA-N
XLogP2.41
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine (CID 97103592) is (1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine is Cc1nccn1-c1ccc([C@@H](C)NC[C@@H]2CCCS2(=O)=O)cc1.
What is the InChIKey of (1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine?
The InChIKey is VQDKHQMLRYECNV-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13(19-12-17-4-3-11-23(17,21)22)15-5-7-16(8-6-15)20-10-9-18-14(20)2/h5-10,13,17,19H,3-4,11-12H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of (1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine?
(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine has a molecular weight of 333.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 97103592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).