tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate

C24H33N5O2S — CID 146660770

IUPACtert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33N5O2S/c1-17-16-18-21(26-19-8-5-6-9-20(19)27-22(18)32-17)29-14-12-28(13-15-29)11-7-10-25-23(30)31-24(2,3)4/h5-6,8-9,16,27H,7,10-15H2,1-4H3,(H,25,30)
InChIKeyVIRHOFTXSYNELC-UHFFFAOYSA-N
MW455.63 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate

tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate (PubChem CID 146660770) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate
PubChem CID146660770
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC Nametert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33N5O2S/c1-17-16-18-21(26-19-8-5-6-9-20(19)27-22(18)32-17)29-14-12-28(13-15-29)11-7-10-25-23(30)31-24(2,3)4/h5-6,8-9,16,27H,7,10-15H2,1-4H3,(H,25,30)
InChIKeyVIRHOFTXSYNELC-UHFFFAOYSA-N
XLogP4.72
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 146662984
[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
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-[[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
2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
CID 135523896
3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523814
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate
CID 135998136
2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135409492
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl hexadecanoate
CID 135998120
ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate
CID 135998130
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate (CID 146660770) is tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate is Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(CCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate?
The InChIKey is VIRHOFTXSYNELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-17-16-18-21(26-19-8-5-6-9-20(19)27-22(18)32-17)29-14-12-28(13-15-29)11-7-10-25-23(30)31-24(2,3)4/h5-6,8-9,16,27H,7,10-15H2,1-4H3,(H,25,30).
What are the key properties of tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate has a molecular weight of 455.63 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 146660770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).