1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one

C16H18N4OS — CID 66489721

IUPAC1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one
SMILESCc1c(C(=O)CCN(C)C)cnn1-c1nc2ccccc2s1
InChIInChI=1S/C16H18N4OS/c1-11-12(14(21)8-9-19(2)3)10-17-20(11)16-18-13-6-4-5-7-15(13)22-16/h4-7,10H,8-9H2,1-3H3
InChIKeyUUHOOOPXLJXUOG-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.92
Rot. Bonds5

About 1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one

1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one (PubChem CID 66489721) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one
PubChem CID66489721
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one
SMILESCc1c(C(=O)CCN(C)C)cnn1-c1nc2ccccc2s1
InChIInChI=1S/C16H18N4OS/c1-11-12(14(21)8-9-19(2)3)10-17-20(11)16-18-13-6-4-5-7-15(13)22-16/h4-7,10H,8-9H2,1-3H3
InChIKeyUUHOOOPXLJXUOG-UHFFFAOYSA-N
XLogP2.92
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole
CID 66489521
N-(1,3-benzothiazol-2-ylmethyl)-N,5-dimethyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 55615619
1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride
CID 22267916
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 43964992
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]butanamide
CID 7577310
N-(1,3-benzothiazol-2-yl)-5-methyl-N-(2-methylphenyl)-1-pyridin-2-ylpyrazole-4-carboxamide
CID 55604825
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone
CID 129050561
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
CID 7577329
ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate
CID 26353052
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
1-[1-(1,3-benzothiazol-2-yl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 66489566
2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine
CID 126612775

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one (CID 66489721) is 1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one is Cc1c(C(=O)CCN(C)C)cnn1-c1nc2ccccc2s1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one?
The InChIKey is UUHOOOPXLJXUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11-12(14(21)8-9-19(2)3)10-17-20(11)16-18-13-6-4-5-7-15(13)22-16/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one?
1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one has a molecular weight of 314.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 66489721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).