N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide

C20H21FN4O2S — CID 18087782

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
SMILESCN(CC(=O)NCCc1nc2ccccc2s1)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H21FN4O2S/c1-25(13-19(27)23-15-6-4-5-14(21)11-15)12-18(26)22-10-9-20-24-16-7-2-3-8-17(16)28-20/h2-8,11H,9-10,12-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyPSHIJYIAVYWZHM-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.66
Rot. Bonds8

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide (PubChem CID 18087782) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
PubChem CID18087782
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
SMILESCN(CC(=O)NCCc1nc2ccccc2s1)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H21FN4O2S/c1-25(13-19(27)23-15-6-4-5-14(21)11-15)12-18(26)22-10-9-20-24-16-7-2-3-8-17(16)28-20/h2-8,11H,9-10,12-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyPSHIJYIAVYWZHM-UHFFFAOYSA-N
XLogP2.66
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide with MolForge

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Related Compounds

2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 9439212
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide
CID 112796676
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 18087619
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
CID 8801611
N-[2-(4-chlorophenyl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9250787
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl-methylamino]acetamide
CID 18088511
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
CID 18088007
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 78818801
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetic acid
CID 14802232
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 8847181
N-(3-fluorophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]acetamide
CID 2658590

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide (CID 18087782) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide is CN(CC(=O)NCCc1nc2ccccc2s1)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide?
The InChIKey is PSHIJYIAVYWZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-25(13-19(27)23-15-6-4-5-14(21)11-15)12-18(26)22-10-9-20-24-16-7-2-3-8-17(16)28-20/h2-8,11H,9-10,12-13H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide has a molecular weight of 400.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide is sourced from PubChem (CID 18087782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).