trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide

C13H14N2OS — CID 34248200

IUPACtrans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)N(C)c1nc2ccccc2s1
InChIInChI=1S/C13H14N2OS/c1-8-7-9(8)12(16)15(2)13-14-10-5-3-4-6-11(10)17-13/h3-6,8-9H,7H2,1-2H3/t8-,9-/m0/s1
InChIKeyGXQRXFIDWBAKBZ-IUCAKERBSA-N
MW246.33 g/mol
LogP2.92
Rot. Bonds2

About trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide

trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide (PubChem CID 34248200) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
PubChem CID34248200
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Nametrans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)N(C)c1nc2ccccc2s1
InChIInChI=1S/C13H14N2OS/c1-8-7-9(8)12(16)15(2)13-14-10-5-3-4-6-11(10)17-13/h3-6,8-9H,7H2,1-2H3/t8-,9-/m0/s1
InChIKeyGXQRXFIDWBAKBZ-IUCAKERBSA-N
XLogP2.92
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 47141340
N-(1,3-benzothiazol-2-yl)-N-methyloxane-4-carboxamide
CID 34256873
trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 95156605
N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxaspiro[2.4]heptane-2-carboxamide
CID 155948915
N-(1,3-benzothiazol-2-yl)-2-iodo-N-methylbenzamide
CID 34247695
N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
CID 51333313
methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate
CID 804828
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-methoxy-N-methylacetamide
CID 90605517
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46589855
N-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-N-methylpropanamide
CID 34256400
N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide
CID 111496378
cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide (CID 34248200) is trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide is C[C@H]1C[C@@H]1C(=O)N(C)c1nc2ccccc2s1.
What is the InChIKey of trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is GXQRXFIDWBAKBZ-IUCAKERBSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-8-7-9(8)12(16)15(2)13-14-10-5-3-4-6-11(10)17-13/h3-6,8-9H,7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 246.33 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 34248200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).