2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide

C14H15N5O2S — CID 174151562

IUPAC2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide
SMILESCN(CC(=O)Nc1nc2ccc(C=O)cc2s1)C1=NCCN1
InChIInChI=1S/C14H15N5O2S/c1-19(13-15-4-5-16-13)7-12(21)18-14-17-10-3-2-9(8-20)6-11(10)22-14/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)(H,17,18,21)
InChIKeyXPCXRCZRFUSUSD-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.94
Rot. Bonds4

About 2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide

2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 174151562) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID174151562
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide
SMILESCN(CC(=O)Nc1nc2ccc(C=O)cc2s1)C1=NCCN1
InChIInChI=1S/C14H15N5O2S/c1-19(13-15-4-5-16-13)7-12(21)18-14-17-10-3-2-9(8-20)6-11(10)22-14/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)(H,17,18,21)
InChIKeyXPCXRCZRFUSUSD-UHFFFAOYSA-N
XLogP0.94
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(6-formyl-1,3-benzothiazol-2-yl)-2-(2-oxopiperazin-1-yl)acetamide
CID 174151523
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 78826947
N-(6-amino-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethyl-methylamino]acetamide
CID 63693372
N-(6-amino-1,3-benzothiazol-2-yl)-2-[methyl(propyl)amino]acetamide
CID 43270858
2-(tert-butylamino)-N-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]acetamide
CID 158201595
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 86911557
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide
CID 3368893
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 43952248
3-(tert-butylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 60851102
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 41232987
N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]-2-(2,2,2-trifluoroethylamino)acetamide;hydrochloride
CID 122624832
2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 90606078

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide (CID 174151562) is 2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide is CN(CC(=O)Nc1nc2ccc(C=O)cc2s1)C1=NCCN1.
What is the InChIKey of 2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is XPCXRCZRFUSUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-19(13-15-4-5-16-13)7-12(21)18-14-17-10-3-2-9(8-20)6-11(10)22-14/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)(H,17,18,21).
What are the key properties of 2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide?
2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 317.37 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]-N-(6-formyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 174151562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).