N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide

C23H30N4O3S2 — CID 47010985

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)NCC(=O)NCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H30N4O3S2/c1-4-27(5-2)32(29,30)19-12-10-18(11-13-19)17(3)25-16-22(28)24-15-14-23-26-20-8-6-7-9-21(20)31-23/h6-13,17,25H,4-5,14-16H2,1-3H3,(H,24,28)
InChIKeyMJRSOGYZGSQPRG-UHFFFAOYSA-N
MW474.65 g/mol
LogP3.34
Rot. Bonds11

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide (PubChem CID 47010985) has the molecular formula C23H30N4O3S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide
PubChem CID47010985
Molecular FormulaC23H30N4O3S2
Molecular Weight474.65 g/mol
Exact Mass474.18
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)NCC(=O)NCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H30N4O3S2/c1-4-27(5-2)32(29,30)19-12-10-18(11-13-19)17(3)25-16-22(28)24-15-14-23-26-20-8-6-7-9-21(20)31-23/h6-13,17,25H,4-5,14-16H2,1-3H3,(H,24,28)
InChIKeyMJRSOGYZGSQPRG-UHFFFAOYSA-N
XLogP3.34
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 78817666
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide
CID 112797009
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide
CID 86832012
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylacetamide
CID 43402097
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine
CID 43768180
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 78818801
N,N-diethyl-4-[1-(2-hydroxyethylamino)ethyl]benzenesulfonamide
CID 111750198
2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8650517
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43203650
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 78809854

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide (CID 47010985) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide is CCN(CC)S(=O)(=O)c1ccc(C(C)NCC(=O)NCCc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide?
The InChIKey is MJRSOGYZGSQPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S2/c1-4-27(5-2)32(29,30)19-12-10-18(11-13-19)17(3)25-16-22(28)24-15-14-23-26-20-8-6-7-9-21(20)31-23/h6-13,17,25H,4-5,14-16H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide has a molecular weight of 474.65 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide is sourced from PubChem (CID 47010985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).