2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide

C16H19N5O3S — CID 31847554

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCN(Cc1cnn(C)c1)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H19N5O3S/c1-19(9-12-8-17-21(3)10-12)15(22)11-20(2)16-13-6-4-5-7-14(13)25(23,24)18-16/h4-8,10H,9,11H2,1-3H3
InChIKeyNVWPNYNOERJCOG-UHFFFAOYSA-N
MW361.43 g/mol
LogP0.46
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 31847554) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID31847554
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCN(Cc1cnn(C)c1)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H19N5O3S/c1-19(9-12-8-17-21(3)10-12)15(22)11-20(2)16-13-6-4-5-7-14(13)25(23,24)18-16/h4-8,10H,9,11H2,1-3H3
InChIKeyNVWPNYNOERJCOG-UHFFFAOYSA-N
XLogP0.46
TPSA87.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 32917313
2-(2-methoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 134037061
1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
CID 119423077
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
2-cyano-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 61442217
2-[methyl-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]acetic acid
CID 61440246
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 55386626
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetamide
CID 72898443
N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide
CID 9274474
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-ethoxyphenyl)acetamide
CID 40714582
2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 60715430
2-(9H-fluoren-2-ylamino)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 51108578

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 31847554) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide is CN(Cc1cnn(C)c1)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is NVWPNYNOERJCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-19(9-12-8-17-21(3)10-12)15(22)11-20(2)16-13-6-4-5-7-14(13)25(23,24)18-16/h4-8,10H,9,11H2,1-3H3.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 361.43 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 31847554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).