N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide

C17H24N4O3S2 — CID 171385312

IUPACN-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide
SMILESCN1[C@@H](CC(=O)NCc2cccc3ncsc23)CC[C@H]1CNS(C)(=O)=O
InChIInChI=1S/C17H24N4O3S2/c1-21-13(6-7-14(21)10-20-26(2,23)24)8-16(22)18-9-12-4-3-5-15-17(12)25-11-19-15/h3-5,11,13-14,20H,6-10H2,1-2H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyLIYOLZJPRFBQEE-KGLIPLIRSA-N
MW396.54 g/mol
LogP1.31
Rot. Bonds7

About N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide

N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide (PubChem CID 171385312) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide
PubChem CID171385312
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC NameN-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide
SMILESCN1[C@@H](CC(=O)NCc2cccc3ncsc23)CC[C@H]1CNS(C)(=O)=O
InChIInChI=1S/C17H24N4O3S2/c1-21-13(6-7-14(21)10-20-26(2,23)24)8-16(22)18-9-12-4-3-5-15-17(12)25-11-19-15/h3-5,11,13-14,20H,6-10H2,1-2H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyLIYOLZJPRFBQEE-KGLIPLIRSA-N
XLogP1.31
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide
CID 163304872
7-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-1,3-benzothiazole
CID 164690285
2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide
CID 171388058
N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide
CID 163317785
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide
CID 166614209
N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 163314103
2-ethyl-4-methyl-N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 171389370
N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 164695892
N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 171386975
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 166622994
N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 163314277
2-(1,3-benzothiazol-7-yl)acetaldehyde
CID 83874739

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide (CID 171385312) is N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide is CN1[C@@H](CC(=O)NCc2cccc3ncsc23)CC[C@H]1CNS(C)(=O)=O.
What is the InChIKey of N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide?
The InChIKey is LIYOLZJPRFBQEE-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-21-13(6-7-14(21)10-20-26(2,23)24)8-16(22)18-9-12-4-3-5-15-17(12)25-11-19-15/h3-5,11,13-14,20H,6-10H2,1-2H3,(H,18,22)/t13-,14+/m1/s1.
What are the key properties of N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide?
N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide has a molecular weight of 396.54 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide is sourced from PubChem (CID 171385312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).