(3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine

C19H26N4O2S — CID 92628572

IUPAC(3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
SMILESCCN1CCc2cc(-c3cncn3CCN[C@H]3CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C19H26N4O2S/c1-2-22-8-5-16-11-15(3-4-18(16)22)19-12-20-14-23(19)9-7-21-17-6-10-26(24,25)13-17/h3-4,11-12,14,17,21H,2,5-10,13H2,1H3/t17-/m0/s1
InChIKeyOOQLGFSXKXFUNI-KRWDZBQOSA-N
MW374.51 g/mol
LogP1.71
Rot. Bonds6

About (3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine

(3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 92628572) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
PubChem CID92628572
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name(3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
SMILESCCN1CCc2cc(-c3cncn3CCN[C@H]3CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C19H26N4O2S/c1-2-22-8-5-16-11-15(3-4-18(16)22)19-12-20-14-23(19)9-7-21-17-6-10-26(24,25)13-17/h3-4,11-12,14,17,21H,2,5-10,13H2,1H3/t17-/m0/s1
InChIKeyOOQLGFSXKXFUNI-KRWDZBQOSA-N
XLogP1.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine (CID 92628572) is (3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine is CCN1CCc2cc(-c3cncn3CCN[C@H]3CCS(=O)(=O)C3)ccc21.
What is the InChIKey of (3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is OOQLGFSXKXFUNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-2-22-8-5-16-11-15(3-4-18(16)22)19-12-20-14-23(19)9-7-21-17-6-10-26(24,25)13-17/h3-4,11-12,14,17,21H,2,5-10,13H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine?
(3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 374.51 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 92628572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).