2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide

C14H17N3OS2 — CID 95122186

IUPAC2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@H](C)c2nc3c(s2)CCCC3)cs1
InChIInChI=1S/C14H17N3OS2/c1-8(15-13(18)11-7-19-9(2)16-11)14-17-10-5-3-4-6-12(10)20-14/h7-8H,3-6H2,1-2H3,(H,15,18)/t8-/m1/s1
InChIKeyHUPBHTHQEAYBRN-MRVPVSSYSA-N
MW307.44 g/mol
LogP3.28
Rot. Bonds3

About 2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide

2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 95122186) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID95122186
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@H](C)c2nc3c(s2)CCCC3)cs1
InChIInChI=1S/C14H17N3OS2/c1-8(15-13(18)11-7-19-9(2)16-11)14-17-10-5-3-4-6-12(10)20-14/h7-8H,3-6H2,1-2H3,(H,15,18)/t8-/m1/s1
InChIKeyHUPBHTHQEAYBRN-MRVPVSSYSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 122570604
1-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]triazole-4-carboxamide
CID 56879862
4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 95318866
4-oxo-4-phenyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 95318867
4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95897881
N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]prop-2-enamide
CID 139016663
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
3-methyl-2-nitro-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95619771
3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95619770
1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid
CID 154869331
2-oxo-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 91761150
2,3-dimethoxy-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95307274

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide (CID 95122186) is 2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N[C@H](C)c2nc3c(s2)CCCC3)cs1.
What is the InChIKey of 2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HUPBHTHQEAYBRN-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-8(15-13(18)11-7-19-9(2)16-11)14-17-10-5-3-4-6-12(10)20-14/h7-8H,3-6H2,1-2H3,(H,15,18)/t8-/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide?
2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 307.44 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 95122186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).