N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide

C18H20N4O2S — CID 138533925

IUPACN-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3nn(C4CCCCO4)cc3C)cc2s1
InChIInChI=1S/C18H20N4O2S/c1-11-10-22(16-5-3-4-8-24-16)21-17(11)13-6-7-14-15(9-13)25-18(20-14)19-12(2)23/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,19,20,23)
InChIKeyNLITYUBOQNYKTB-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.13
Rot. Bonds3

About N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 138533925) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID138533925
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC NameN-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3nn(C4CCCCO4)cc3C)cc2s1
InChIInChI=1S/C18H20N4O2S/c1-11-10-22(16-5-3-4-8-24-16)21-17(11)13-6-7-14-15(9-13)25-18(20-14)19-12(2)23/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,19,20,23)
InChIKeyNLITYUBOQNYKTB-UHFFFAOYSA-N
XLogP4.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 142508019
N-[6-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 132578588
2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 104855773
cyclohexyl N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]carbamate
CID 134203882
2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
1-cyclohexyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 898347
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyclohexylacetamide
CID 46290973
N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 5084878
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 110676110
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 7027208
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea
CID 17435912
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 40789452

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 138533925) is N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nn(C4CCCCO4)cc3C)cc2s1.
What is the InChIKey of N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is NLITYUBOQNYKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-11-10-22(16-5-3-4-8-24-16)21-17(11)13-6-7-14-15(9-13)25-18(20-14)19-12(2)23/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,19,20,23).
What are the key properties of N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 356.45 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 138533925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).