N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide

C13H17N5OS — CID 118785667

IUPACN-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide
SMILESCC(NC(=O)Cn1ccnn1)c1nc2c(s1)CCCC2
InChIInChI=1S/C13H17N5OS/c1-9(15-12(19)8-18-7-6-14-17-18)13-16-10-4-2-3-5-11(10)20-13/h6-7,9H,2-5,8H2,1H3,(H,15,19)
InChIKeyWTGUCSUODAXYLC-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.49
Rot. Bonds4

About N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide

N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide (PubChem CID 118785667) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide
PubChem CID118785667
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC NameN-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide
SMILESCC(NC(=O)Cn1ccnn1)c1nc2c(s1)CCCC2
InChIInChI=1S/C13H17N5OS/c1-9(15-12(19)8-18-7-6-14-17-18)13-16-10-4-2-3-5-11(10)20-13/h6-7,9H,2-5,8H2,1H3,(H,15,19)
InChIKeyWTGUCSUODAXYLC-UHFFFAOYSA-N
XLogP1.49
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
CID 125441381
N-propan-2-yl-2-(triazol-1-yl)acetamide
CID 79807214
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 131895180
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
1-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]triazole-4-carboxamide
CID 56879862
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-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 122570604
N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]prop-2-enamide
CID 139016663
1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
CID 125177927
1-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
CID 97444890

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide?
The IUPAC name of N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide (CID 118785667) is N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide?
The canonical SMILES for N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide is CC(NC(=O)Cn1ccnn1)c1nc2c(s1)CCCC2.
What is the InChIKey of N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide?
The InChIKey is WTGUCSUODAXYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9(15-12(19)8-18-7-6-14-17-18)13-16-10-4-2-3-5-11(10)20-13/h6-7,9H,2-5,8H2,1H3,(H,15,19).
What are the key properties of N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide?
N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide has a molecular weight of 291.38 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide is sourced from PubChem (CID 118785667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).