N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide

C20H24N4O3S2 — CID 78817666

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C20H24N4O3S2/c1-14(15-7-9-16(10-8-15)29(21,26)27)24(2)13-19(25)22-12-11-20-23-17-5-3-4-6-18(17)28-20/h3-10,14H,11-13H2,1-2H3,(H,22,25)(H2,21,26,27)
InChIKeyIBAODUHZNDCVTP-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.30
Rot. Bonds8

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide (PubChem CID 78817666) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
PubChem CID78817666
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C20H24N4O3S2/c1-14(15-7-9-16(10-8-15)29(21,26)27)24(2)13-19(25)22-12-11-20-23-17-5-3-4-6-18(17)28-20/h3-10,14H,11-13H2,1-2H3,(H,22,25)(H2,21,26,27)
InChIKeyIBAODUHZNDCVTP-UHFFFAOYSA-N
XLogP2.30
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.30
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-(3-nitrophenyl)ethyl]amino]acetamide
CID 47011171
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 78818801
2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]-N-(2-thiophen-2-ylethyl)acetamide
CID 47010656
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide
CID 47010985
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122100529
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 123251133
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 18087619
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 78809854
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide
CID 86832012

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide (CID 78817666) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide is CC(c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)NCCc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide?
The InChIKey is IBAODUHZNDCVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-14(15-7-9-16(10-8-15)29(21,26)27)24(2)13-19(25)22-12-11-20-23-17-5-3-4-6-18(17)28-20/h3-10,14H,11-13H2,1-2H3,(H,22,25)(H2,21,26,27).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide has a molecular weight of 432.57 g/mol, XLogP of 2.30, 8 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-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide is sourced from PubChem (CID 78817666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).