(E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine

C27H39FN4S — CID 142812395

IUPAC(E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESC/C=C\C(C)CC.CC/C=C/F.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1
InChIInChI=1S/C16H18N4S.C7H14.C4H7F/c1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11;1-4-6-7(3)5-2;1-2-3-4-5/h2-5,10,17,19H,6-9H2,1H3;4,6-7H,5H2,1-3H3;3-4H,2H2,1H3/b;6-4-;4-3+
InChIKeyAHRQLVXIPPIJTB-WNMGETPVSA-N
MW470.70 g/mol
LogP7.59
Rot. Bonds3

About (E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine

(E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 142812395) has the molecular formula C27H39FN4S and a molecular weight of 470.70 g/mol. Its IUPAC name is (E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name(E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID142812395
Molecular FormulaC27H39FN4S
Molecular Weight470.70 g/mol
Exact Mass470.29
IUPAC Name(E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESC/C=C\C(C)CC.CC/C=C/F.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1
InChIInChI=1S/C16H18N4S.C7H14.C4H7F/c1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11;1-4-6-7(3)5-2;1-2-3-4-5/h2-5,10,17,19H,6-9H2,1H3;4,6-7H,5H2,1-3H3;3-4H,2H2,1H3/b;6-4-;4-3+
InChIKeyAHRQLVXIPPIJTB-WNMGETPVSA-N
XLogP7.59
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
CID 173063339
2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135409492
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)
CID 139146451
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-amine;4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carbaldehyde;piperazine-1-carbaldehyde;hydrochloride
CID 160718880
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
1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol
CID 136642384
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-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932151
4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932136
4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932117
2-methyl-4-[(3S)-3-(2-pyridin-2-ylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932137
2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid
CID 135998151

Frequently Asked Questions

What is the IUPAC name of (E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of (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) is (E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for (E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for (E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine is C/C=C\C(C)CC.CC/C=C/F.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1.
What is the InChIKey of (E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is AHRQLVXIPPIJTB-WNMGETPVSA-N. The full InChI is InChI=1S/C16H18N4S.C7H14.C4H7F/c1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11;1-4-6-7(3)5-2;1-2-3-4-5/h2-5,10,17,19H,6-9H2,1H3;4,6-7H,5H2,1-3H3;3-4H,2H2,1H3/b;6-4-;4-3+.
What are the key properties of (E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine?
(E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 470.70 g/mol, XLogP of 7.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-fluorobut-1-ene;(Z)-4-methylhex-2-ene;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 142812395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).