2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide

C25H29N7O2S2 — CID 159143364

IUPAC2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(-c2nnc(NC(=O)Cc3ccc4nc(N)sc4c3)s2)c(OCCN2CCN(C)CC2)c1
InChIInChI=1S/C25H29N7O2S2/c1-16-3-5-18(20(13-16)34-12-11-32-9-7-31(2)8-10-32)23-29-30-25(36-23)28-22(33)15-17-4-6-19-21(14-17)35-24(26)27-19/h3-6,13-14H,7-12,15H2,1-2H3,(H2,26,27)(H,28,30,33)
InChIKeyKIJGYYSCIUOWIN-UHFFFAOYSA-N
MW523.69 g/mol
LogP3.51
Rot. Bonds8

About 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 159143364) has the molecular formula C25H29N7O2S2 and a molecular weight of 523.69 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID159143364
Molecular FormulaC25H29N7O2S2
Molecular Weight523.69 g/mol
Exact Mass523.18
IUPAC Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(-c2nnc(NC(=O)Cc3ccc4nc(N)sc4c3)s2)c(OCCN2CCN(C)CC2)c1
InChIInChI=1S/C25H29N7O2S2/c1-16-3-5-18(20(13-16)34-12-11-32-9-7-31(2)8-10-32)23-29-30-25(36-23)28-22(33)15-17-4-6-19-21(14-17)35-24(26)27-19/h3-6,13-14H,7-12,15H2,1-2H3,(H2,26,27)(H,28,30,33)
InChIKeyKIJGYYSCIUOWIN-UHFFFAOYSA-N
XLogP3.51
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.69
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 149413902
2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 137463863
2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 137463555
N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide
CID 87078415
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 82889522
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110522643
2-[4-[2-(2,5-dimethylphenoxy)acetyl]piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 20972561
2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-methylpiperazin-1-yl)butanoyl]-1,3-benzothiazol-2-yl]acetamide
CID 159968613
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide
CID 90560800
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2448233
2-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 8873943
5-[4-[2-(2-amino-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 177379740

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 159143364) is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccc(-c2nnc(NC(=O)Cc3ccc4nc(N)sc4c3)s2)c(OCCN2CCN(C)CC2)c1.
What is the InChIKey of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is KIJGYYSCIUOWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S2/c1-16-3-5-18(20(13-16)34-12-11-32-9-7-31(2)8-10-32)23-29-30-25(36-23)28-22(33)15-17-4-6-19-21(14-17)35-24(26)27-19/h3-6,13-14H,7-12,15H2,1-2H3,(H2,26,27)(H,28,30,33).
What are the key properties of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 523.69 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 159143364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).