N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide

C18H25N3O3S — CID 98604606

IUPACN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H25N3O3S/c1-12-7-6-9-15(13(12)2)19-17(22)11-21(3)18-14-8-4-5-10-16(14)25(23,24)20-18/h4-5,8,10,12-13,15H,6-7,9,11H2,1-3H3,(H,19,22)/t12-,13+,15+/m1/s1
InChIKeyNMNHCVRDQOYUHX-IPYPFGDCSA-N
MW363.48 g/mol
LogP2.01
Rot. Bonds3

About N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide (PubChem CID 98604606) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide.

Molecular Properties

Compound NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
PubChem CID98604606
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H25N3O3S/c1-12-7-6-9-15(13(12)2)19-17(22)11-21(3)18-14-8-4-5-10-16(14)25(23,24)20-18/h4-5,8,10,12-13,15H,6-7,9,11H2,1-3H3,(H,19,22)/t12-,13+,15+/m1/s1
InChIKeyNMNHCVRDQOYUHX-IPYPFGDCSA-N
XLogP2.01
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 42890392
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide
CID 120557109
4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 119230358
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
CID 119455932
1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea
CID 9147854
N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 78811773
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide
CID 29196301
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11935793
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
CID 51160041
1-(4-aminopiperidin-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
CID 119373569
N-cyclopropyl-2-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 11934719
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide
CID 55480092

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide (CID 98604606) is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide.
What is the SMILES notation for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The canonical SMILES for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The InChIKey is NMNHCVRDQOYUHX-IPYPFGDCSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-12-7-6-9-15(13(12)2)19-17(22)11-21(3)18-14-8-4-5-10-16(14)25(23,24)20-18/h4-5,8,10,12-13,15H,6-7,9,11H2,1-3H3,(H,19,22)/t12-,13+,15+/m1/s1.
What are the key properties of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide has a molecular weight of 363.48 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide is sourced from PubChem (CID 98604606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).