2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate

C22H36N4O3S — CID 139146453

IUPAC2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate
SMILESCOC(C)(C)C.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O.O
InChIInChI=1S/C17H20N4S.C5H12O.2H2O/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;1-5(2,3)6-4;;/h3-6,11,19H,7-10H2,1-2H3;1-4H3;2*1H2
InChIKeyVJRMTGVLPKOLQY-UHFFFAOYSA-N
MW436.62 g/mol
LogP3.22
Rot. Bonds

About 2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate

2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate (PubChem CID 139146453) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate.

Molecular Properties

Compound Name2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate
PubChem CID139146453
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate
SMILESCOC(C)(C)C.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O.O
InChIInChI=1S/C17H20N4S.C5H12O.2H2O/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;1-5(2,3)6-4;;/h3-6,11,19H,7-10H2,1-2H3;1-4H3;2*1H2
InChIKeyVJRMTGVLPKOLQY-UHFFFAOYSA-N
XLogP3.22
TPSA103.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate?
The IUPAC name of 2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate (CID 139146453) is 2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate.
What is the SMILES notation for 2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate?
The canonical SMILES for 2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate is COC(C)(C)C.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O.O.
What is the InChIKey of 2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate?
The InChIKey is VJRMTGVLPKOLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S.C5H12O.2H2O/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;1-5(2,3)6-4;;/h3-6,11,19H,7-10H2,1-2H3;1-4H3;2*1H2.
What are the key properties of 2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate?
2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate has a molecular weight of 436.62 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylpropane;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrate is sourced from PubChem (CID 139146453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).