2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione

About 2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione

2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione (PubChem CID 143660886) has the molecular formula C24H31N5O2S3 and a molecular weight of 517.75 g/mol. Its IUPAC name is 2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione.

Molecular Properties

Compound Name	2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione
PubChem CID	143660886
Molecular Formula	C24H31N5O2S3
Molecular Weight	517.75 g/mol
Exact Mass	517.16
IUPAC Name	2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione
SMILES	CNc1cc(OCCO)cc2cc(C3=NCC(CN4CCSCC4)S3)[nH]c12.S=c1cccc[nH]1
InChI	InChI=1S/C19H26N4O2S2.C5H5NS/c1-20-16-10-14(25-5-4-24)8-13-9-17(22-18(13)16)19-21-11-15(27-19)12-23-2-6-26-7-3-23;7-5-3-1-2-4-6-5/h8-10,15,20,22,24H,2-7,11-12H2,1H3;1-4H,(H,6,7)
InChIKey	KOANBEHJCWCMEQ-UHFFFAOYSA-N
XLogP	4.24
TPSA	88.67 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.75
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione?

The IUPAC name of 2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione (CID 143660886) is 2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione.

What is the SMILES notation for 2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione?

The canonical SMILES for 2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione is CNc1cc(OCCO)cc2cc(C3=NCC(CN4CCSCC4)S3)[nH]c12.S=c1cccc[nH]1.

What is the InChIKey of 2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione?

The InChIKey is KOANBEHJCWCMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S2.C5H5NS/c1-20-16-10-14(25-5-4-24)8-13-9-17(22-18(13)16)19-21-11-15(27-19)12-23-2-6-26-7-3-23;7-5-3-1-2-4-6-5/h8-10,15,20,22,24H,2-7,11-12H2,1H3;1-4H,(H,6,7).

What are the key properties of 2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione?

2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione has a molecular weight of 517.75 g/mol, XLogP of 4.24, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(methylamino)-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]ethanol;1H-pyridine-2-thione is sourced from PubChem (CID 143660886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).