2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide

C17H21N5OS — CID 18156008

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCC(C)n1nccc1NC(=O)CN(C)Cc1nc2ccccc2s1
InChIInChI=1S/C17H21N5OS/c1-12(2)22-15(8-9-18-22)20-16(23)10-21(3)11-17-19-13-6-4-5-7-14(13)24-17/h4-9,12H,10-11H2,1-3H3,(H,20,23)
InChIKeyVJUXGGBEKJLDFA-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.14
Rot. Bonds6

About 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide (PubChem CID 18156008) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
PubChem CID18156008
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCC(C)n1nccc1NC(=O)CN(C)Cc1nc2ccccc2s1
InChIInChI=1S/C17H21N5OS/c1-12(2)22-15(8-9-18-22)20-16(23)10-21(3)11-17-19-13-6-4-5-7-14(13)24-17/h4-9,12H,10-11H2,1-3H3,(H,20,23)
InChIKeyVJUXGGBEKJLDFA-UHFFFAOYSA-N
XLogP3.14
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896128
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide
CID 8802128
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 8801536
2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 18136049
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]-N,N-dimethylbenzamide
CID 8802932
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 8801763
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
CID 8801611
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-prop-2-ynylacetamide
CID 26645461
5-(1,3-benzothiazol-2-yl)-N-(2-butan-2-ylpyrazol-3-yl)pentanamide
CID 134013424
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 8843695

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide (CID 18156008) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide is CC(C)n1nccc1NC(=O)CN(C)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The InChIKey is VJUXGGBEKJLDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-12(2)22-15(8-9-18-22)20-16(23)10-21(3)11-17-19-13-6-4-5-7-14(13)24-17/h4-9,12H,10-11H2,1-3H3,(H,20,23).
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide has a molecular weight of 343.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide is sourced from PubChem (CID 18156008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).