[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium

C19H21N4O2S+ — CID 9047611

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20N4O2S/c1-12(19-22-15-5-3-4-6-16(15)26-19)23(2)11-17(24)21-14-9-7-13(8-10-14)18(20)25/h3-10,12H,11H2,1-2H3,(H2,20,25)(H,21,24)/p+1/t12-/m1/s1
InChIKeyVCFNXACUOFENSM-GFCCVEGCSA-O
MW369.47 g/mol
LogP1.61
Rot. Bonds6

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9047611) has the molecular formula C19H21N4O2S+ and a molecular weight of 369.47 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
PubChem CID9047611
Molecular FormulaC19H21N4O2S+
Molecular Weight369.47 g/mol
Exact Mass369.14
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20N4O2S/c1-12(19-22-15-5-3-4-6-16(15)26-19)23(2)11-17(24)21-14-9-7-13(8-10-14)18(20)25/h3-10,12H,11H2,1-2H3,(H2,20,25)(H,21,24)/p+1/t12-/m1/s1
InChIKeyVCFNXACUOFENSM-GFCCVEGCSA-O
XLogP1.61
TPSA89.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047498
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047405
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9047983
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 9048484
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium
CID 9047938
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047522
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]-methylazanium
CID 9047514
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 9047486
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9047785
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9047447
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9047449

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium (CID 9047611) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium is C[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is VCFNXACUOFENSM-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H20N4O2S/c1-12(19-22-15-5-3-4-6-16(15)26-19)23(2)11-17(24)21-14-9-7-13(8-10-14)18(20)25/h3-10,12H,11H2,1-2H3,(H2,20,25)(H,21,24)/p+1/t12-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 369.47 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9047611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).