2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C26H31N5O2S — CID 94796715

IUPAC2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCN(Cn1nc2n(CCCOC)c(=O)c3ccccc3n2c1=S)[C@H]1CCc2ccccc21
InChIInChI=1S/C26H31N5O2S/c1-3-15-28(22-14-13-19-9-4-5-10-20(19)22)18-30-26(34)31-23-12-7-6-11-21(23)24(32)29(25(31)27-30)16-8-17-33-2/h4-7,9-12,22H,3,8,13-18H2,1-2H3/t22-/m0/s1
InChIKeyFWCDXVPVNVDOBH-QFIPXVFZSA-N
MW477.63 g/mol
LogP4.57
Rot. Bonds9

About 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 94796715) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID94796715
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCN(Cn1nc2n(CCCOC)c(=O)c3ccccc3n2c1=S)[C@H]1CCc2ccccc21
InChIInChI=1S/C26H31N5O2S/c1-3-15-28(22-14-13-19-9-4-5-10-20(19)22)18-30-26(34)31-23-12-7-6-11-21(23)24(32)29(25(31)27-30)16-8-17-33-2/h4-7,9-12,22H,3,8,13-18H2,1-2H3/t22-/m0/s1
InChIKeyFWCDXVPVNVDOBH-QFIPXVFZSA-N
XLogP4.57
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24650872
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42999260
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27080848
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24650852
2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42933844
4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42886027
4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17495328
2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17474756
4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42911325
3-[2,3-dihydro-1H-inden-1-yl(3-methoxypropyl)amino]propan-1-ol
CID 111333716
4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71846128
4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71857776

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 94796715) is 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCN(Cn1nc2n(CCCOC)c(=O)c3ccccc3n2c1=S)[C@H]1CCc2ccccc21.
What is the InChIKey of 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is FWCDXVPVNVDOBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-3-15-28(22-14-13-19-9-4-5-10-20(19)22)18-30-26(34)31-23-12-7-6-11-21(23)24(32)29(25(31)27-30)16-8-17-33-2/h4-7,9-12,22H,3,8,13-18H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 477.63 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 94796715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).