N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide

C16H20N4O3S2 — CID 69425971

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide
SMILESCS(=O)(=O)Nc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)snc2c1
InChIInChI=1S/C16H20N4O3S2/c1-25(22,23)19-11-2-3-12-13(8-11)18-24-15(12)16(21)17-14-9-20-6-4-10(14)5-7-20/h2-3,8,10,14,19H,4-7,9H2,1H3,(H,17,21)/t14-/m1/s1
InChIKeyYNZNFRFMSZRCFT-CQSZACIVSA-N
MW380.50 g/mol
LogP1.49
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide (PubChem CID 69425971) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide
PubChem CID69425971
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide
SMILESCS(=O)(=O)Nc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)snc2c1
InChIInChI=1S/C16H20N4O3S2/c1-25(22,23)19-11-2-3-12-13(8-11)18-24-15(12)16(21)17-14-9-20-6-4-10(14)5-7-20/h2-3,8,10,14,19H,4-7,9H2,1H3,(H,17,21)/t14-/m1/s1
InChIKeyYNZNFRFMSZRCFT-CQSZACIVSA-N
XLogP1.49
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide with MolForge

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Related Compounds

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide
CID 69431817
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide
CID 69430716
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 91948603
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide
CID 11595855
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide
CID 58852191
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1H-indazole-3-carboxamide;hydrochloride
CID 67229737
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromo-1,2-benzothiazole-3-carboxamide
CID 69225502
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid
CID 87925336
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide
CID 18182099
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4012468
N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-5-carboxamide;hydrochloride
CID 66636410

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide (CID 69425971) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide is CS(=O)(=O)Nc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)snc2c1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide?
The InChIKey is YNZNFRFMSZRCFT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-25(22,23)19-11-2-3-12-13(8-11)18-24-15(12)16(21)17-14-9-20-6-4-10(14)5-7-20/h2-3,8,10,14,19H,4-7,9H2,1H3,(H,17,21)/t14-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide is sourced from PubChem (CID 69425971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).