tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate

C25H34N4O4S2 — CID 59988270

IUPACtert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate
SMILESCN(CCCc1ccc(CNC(=O)OC(C)(C)C)nc1)CCNS(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C25H34N4O4S2/c1-25(2,3)33-24(30)27-18-21-12-11-19(17-26-21)8-7-14-29(4)15-13-28-35(31,32)23-16-20-9-5-6-10-22(20)34-23/h5-6,9-12,16-17,28H,7-8,13-15,18H2,1-4H3,(H,27,30)
InChIKeyLQOJEAYVYCLGIG-UHFFFAOYSA-N
MW518.71 g/mol
LogP4.16
Rot. Bonds11

About tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate

tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate (PubChem CID 59988270) has the molecular formula C25H34N4O4S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate
PubChem CID59988270
Molecular FormulaC25H34N4O4S2
Molecular Weight518.71 g/mol
Exact Mass518.20
IUPAC Nametert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate
SMILESCN(CCCc1ccc(CNC(=O)OC(C)(C)C)nc1)CCNS(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C25H34N4O4S2/c1-25(2,3)33-24(30)27-18-21-12-11-19(17-26-21)8-7-14-29(4)15-13-28-35(31,32)23-16-20-9-5-6-10-22(20)34-23/h5-6,9-12,16-17,28H,7-8,13-15,18H2,1-4H3,(H,27,30)
InChIKeyLQOJEAYVYCLGIG-UHFFFAOYSA-N
XLogP4.16
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.71
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

Boc-indole derivative, 16
CID 25190799
N-[(2S)-3,4-dioxo-1-phenyl-4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethylamino]butan-2-yl]-4-methylpentanamide
CID 44315859
4-[2-[(Pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
CID 45265045
N'-[[(2S)-4-(1-benzothiophen-2-ylsulfonyl)piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 122192967
N'-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(2-pyridin-2-ylethyl)oxamide
CID 57527893
N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide
CID 74428272
N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide
CID 131635717
butyl N-[3-[5-[[acetyl(methyl)amino]methyl]-2-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 44437999
methyl (4-(N-((2-(thiophen-3-yl)pyridin-4-yl)methyl)sulfamoyl)phenyl)carbamate
CID 91625716
methyl (4-(N-((2-(thiophen-2-yl)pyridin-4-yl)methyl)sulfamoyl)phenyl)carbamate
CID 91630406
1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine
CID 45168624
2-methyl-N-(pyridin-2-ylmethyl)-1-benzothiophene-3-sulfonamide
CID 71973604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate (CID 59988270) is tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate is CN(CCCc1ccc(CNC(=O)OC(C)(C)C)nc1)CCNS(=O)(=O)c1cc2ccccc2s1.
What is the InChIKey of tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate?
The InChIKey is LQOJEAYVYCLGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S2/c1-25(2,3)33-24(30)27-18-21-12-11-19(17-26-21)8-7-14-29(4)15-13-28-35(31,32)23-16-20-9-5-6-10-22(20)34-23/h5-6,9-12,16-17,28H,7-8,13-15,18H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate has a molecular weight of 518.71 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[3-[2-(1-benzothiophen-2-ylsulfonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 59988270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).