1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol

C19H23ClN4OS — CID 136642384

IUPAC1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CC(Cl)N[C@@H](CC(C)O)C1
InChIInChI=1S/C19H23ClN4OS/c1-11(25)7-13-9-24(10-17(20)21-13)18-14-8-12(2)26-19(14)23-16-6-4-3-5-15(16)22-18/h3-6,8,11,13,17,21,23,25H,7,9-10H2,1-2H3/t11?,13-,17?/m0/s1
InChIKeyCRDDVGSQRIWYNH-XKZABGERSA-N
MW390.94 g/mol
LogP3.80
Rot. Bonds2

About 1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol

1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol (PubChem CID 136642384) has the molecular formula C19H23ClN4OS and a molecular weight of 390.94 g/mol. Its IUPAC name is 1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol
PubChem CID136642384
Molecular FormulaC19H23ClN4OS
Molecular Weight390.94 g/mol
Exact Mass390.13
IUPAC Name1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CC(Cl)N[C@@H](CC(C)O)C1
InChIInChI=1S/C19H23ClN4OS/c1-11(25)7-13-9-24(10-17(20)21-13)18-14-8-12(2)26-19(14)23-16-6-4-3-5-15(16)22-18/h3-6,8,11,13,17,21,23,25H,7,9-10H2,1-2H3/t11?,13-,17?/m0/s1
InChIKeyCRDDVGSQRIWYNH-XKZABGERSA-N
XLogP3.80
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
CID 173063339
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-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135409492
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-[(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
4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932136
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
(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
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
3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid
CID 136621387

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol?
The IUPAC name of 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) is 1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol?
The canonical SMILES for 1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol is Cc1cc2c(s1)Nc1ccccc1N=C2N1CC(Cl)N[C@@H](CC(C)O)C1.
What is the InChIKey of 1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol?
The InChIKey is CRDDVGSQRIWYNH-XKZABGERSA-N. The full InChI is InChI=1S/C19H23ClN4OS/c1-11(25)7-13-9-24(10-17(20)21-13)18-14-8-12(2)26-19(14)23-16-6-4-3-5-15(16)22-18/h3-6,8,11,13,17,21,23,25H,7,9-10H2,1-2H3/t11?,13-,17?/m0/s1.
What are the key properties of 1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol?
1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol has a molecular weight of 390.94 g/mol, XLogP of 3.80, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol is sourced from PubChem (CID 136642384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).