3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one

C21H21N5OS — CID 58081348

IUPAC3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one
SMILESCc1cc(N)nc(C)c1CCC(=O)c1cnn(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C21H21N5OS/c1-13-9-20(22)24-14(2)16(13)7-8-18(27)15-10-23-26(11-15)12-21-25-17-5-3-4-6-19(17)28-21/h3-6,9-11H,7-8,12H2,1-2H3,(H2,22,24)
InChIKeyQCLHPDMDAPZLKE-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.95
Rot. Bonds6

About 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one

3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one (PubChem CID 58081348) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one
PubChem CID58081348
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one
SMILESCc1cc(N)nc(C)c1CCC(=O)c1cnn(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C21H21N5OS/c1-13-9-20(22)24-14(2)16(13)7-8-18(27)15-10-23-26(11-15)12-21-25-17-5-3-4-6-19(17)28-21/h3-6,9-11H,7-8,12H2,1-2H3,(H2,22,24)
InChIKeyQCLHPDMDAPZLKE-UHFFFAOYSA-N
XLogP3.95
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]pyrazole-4-carboxamide
CID 56836261
1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine
CID 79142451
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 56836332
2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole
CID 112692363
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 86912815
N-(1,3-benzothiazol-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 24543290
methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate
CID 103107574
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554
1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid
CID 104631356
1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972831
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2438132
2-(1,3-benzothiazol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 28934993

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one?
The IUPAC name of 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one (CID 58081348) is 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one?
The canonical SMILES for 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one is Cc1cc(N)nc(C)c1CCC(=O)c1cnn(Cc2nc3ccccc3s2)c1.
What is the InChIKey of 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one?
The InChIKey is QCLHPDMDAPZLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-13-9-20(22)24-14(2)16(13)7-8-18(27)15-10-23-26(11-15)12-21-25-17-5-3-4-6-19(17)28-21/h3-6,9-11H,7-8,12H2,1-2H3,(H2,22,24).
What are the key properties of 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one?
3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one has a molecular weight of 391.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 58081348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).