2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide

C16H17N5O3S2 — CID 90605694

IUPAC2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1cccc2sc(N(C)CC(=O)Nc3nc(CC(N)=O)cs3)nc12
InChIInChI=1S/C16H17N5O3S2/c1-21(16-20-14-10(24-2)4-3-5-11(14)26-16)7-13(23)19-15-18-9(8-25-15)6-12(17)22/h3-5,8H,6-7H2,1-2H3,(H2,17,22)(H,18,19,23)
InChIKeyXNSWXLOYTHRUTR-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.86
Rot. Bonds7

About 2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide

2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide (PubChem CID 90605694) has the molecular formula C16H17N5O3S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide
PubChem CID90605694
Molecular FormulaC16H17N5O3S2
Molecular Weight391.48 g/mol
Exact Mass391.08
IUPAC Name2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1cccc2sc(N(C)CC(=O)Nc3nc(CC(N)=O)cs3)nc12
InChIInChI=1S/C16H17N5O3S2/c1-21(16-20-14-10(24-2)4-3-5-11(14)26-16)7-13(23)19-15-18-9(8-25-15)6-12(17)22/h3-5,8H,6-7H2,1-2H3,(H2,17,22)(H,18,19,23)
InChIKeyXNSWXLOYTHRUTR-UHFFFAOYSA-N
XLogP1.86
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide with MolForge

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Related Compounds

2-[2-[[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetamide
CID 90605494
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 90605712
N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 56765770
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 90605660
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 90605614
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N,N-dimethylacetamide
CID 90605526
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methylbutyl)acetamide
CID 90605563
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 90605583
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide
CID 90605719
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 108726536
N-(2,5-dimethoxyphenyl)-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605850
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 51217663

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of 2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide (CID 90605694) is 2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for 2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for 2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide is COc1cccc2sc(N(C)CC(=O)Nc3nc(CC(N)=O)cs3)nc12.
What is the InChIKey of 2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is XNSWXLOYTHRUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S2/c1-21(16-20-14-10(24-2)4-3-5-11(14)26-16)7-13(23)19-15-18-9(8-25-15)6-12(17)22/h3-5,8H,6-7H2,1-2H3,(H2,17,22)(H,18,19,23).
What are the key properties of 2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide?
2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 391.48 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 90605694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).