[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate

C25H36N5O2S+ — CID 135998128

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C25H35N5O2S/c1-4-5-6-9-12-26-25(31)32-18-30(3)15-13-29(14-16-30)23-20-17-19(2)33-24(20)28-22-11-8-7-10-21(22)27-23/h7-8,10-11,17H,4-6,9,12-16,18H2,1-3H3,(H-,26,27,28,31)/p+1
InChIKeyKPSRZEJZYNKWOF-UHFFFAOYSA-O
MW470.66 g/mol
LogP5.22
Rot. Bonds7

About [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate (PubChem CID 135998128) has the molecular formula C25H36N5O2S+ and a molecular weight of 470.66 g/mol. Its IUPAC name is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate.

Molecular Properties

Compound Name[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate
PubChem CID135998128
Molecular FormulaC25H36N5O2S+
Molecular Weight470.66 g/mol
Exact Mass470.26
IUPAC Name[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C25H35N5O2S/c1-4-5-6-9-12-26-25(31)32-18-30(3)15-13-29(14-16-30)23-20-17-19(2)33-24(20)28-22-11-8-7-10-21(22)27-23/h7-8,10-11,17H,4-6,9,12-16,18H2,1-3H3,(H-,26,27,28,31)/p+1
InChIKeyKPSRZEJZYNKWOF-UHFFFAOYSA-O
XLogP5.22
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

docosyl (2S)-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]propanoate
CID 135998114
1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide
CID 160665965
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)
CID 139146451
acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 158183603
(E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 142812395
2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932039
2-methyl-4-[(3S)-3-(2-pyridin-2-ylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932137
pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 135589823
(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide
CID 53261282
(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 137304299
8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69211771
2-(2-aminoanilino)-5-methylthiophene-3-carboxylic acid;4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine;1-fluoro-2-nitrobenzene;methyl 2-amino-5-methylthiophene-3-carboxylate;2-methyl-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-one;methyl 2-isocyanoacetate;methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;5-methyl-2-(2-nitroanilino)thiophene-3-carboxylic acid;1-methylpiperazine;propanal
CID 159814991

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate?
The IUPAC name of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate (CID 135998128) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate.
What is the SMILES notation for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate?
The canonical SMILES for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate is CCCCCCNC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1.
What is the InChIKey of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate?
The InChIKey is KPSRZEJZYNKWOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H35N5O2S/c1-4-5-6-9-12-26-25(31)32-18-30(3)15-13-29(14-16-30)23-20-17-19(2)33-24(20)28-22-11-8-7-10-21(22)27-23/h7-8,10-11,17H,4-6,9,12-16,18H2,1-3H3,(H-,26,27,28,31)/p+1.
What are the key properties of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate has a molecular weight of 470.66 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl N-hexylcarbamate is sourced from PubChem (CID 135998128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).