3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide

C16H22N4OS — CID 125441381

IUPAC3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
SMILESCc1nccn1CCC(=O)N[C@@H](C)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H22N4OS/c1-11(16-19-13-5-3-4-6-14(13)22-16)18-15(21)7-9-20-10-8-17-12(20)2/h8,10-11H,3-7,9H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyVGGLKWMATLQNJM-NSHDSACASA-N
MW318.45 g/mol
LogP2.79
Rot. Bonds5

About 3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide

3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide (PubChem CID 125441381) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
PubChem CID125441381
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
SMILESCc1nccn1CCC(=O)N[C@@H](C)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H22N4OS/c1-11(16-19-13-5-3-4-6-14(13)22-16)18-15(21)7-9-20-10-8-17-12(20)2/h8,10-11H,3-7,9H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyVGGLKWMATLQNJM-NSHDSACASA-N
XLogP2.79
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide
CID 118785667
4-oxo-4-phenyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 95318867
4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 95318866
2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 95122186
2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 125171302
5-(2-methylimidazol-1-yl)-N-propan-2-ylpentanamide
CID 54508862
1-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]triazole-4-carboxamide
CID 56879862
1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
CID 125177927
N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]prop-2-enamide
CID 139016663
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 131895180
1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid
CID 154869331
N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-(2-methylimidazol-1-yl)propanamide
CID 125444734

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide?
The IUPAC name of 3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide (CID 125441381) is 3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide?
The canonical SMILES for 3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide is Cc1nccn1CCC(=O)N[C@@H](C)c1nc2c(s1)CCCC2.
What is the InChIKey of 3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide?
The InChIKey is VGGLKWMATLQNJM-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11(16-19-13-5-3-4-6-14(13)22-16)18-15(21)7-9-20-10-8-17-12(20)2/h8,10-11H,3-7,9H2,1-2H3,(H,18,21)/t11-/m0/s1.
What are the key properties of 3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide?
3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide has a molecular weight of 318.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 125441381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).