(2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

C20H20ClN3O3S — CID 124827116

IUPAC(2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESCc1cc2sc(NC(=O)[C@H](C)N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)nc2cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-8-5-14-13(7-12(8)21)22-20(28-14)23-17(25)9(2)24-18(26)15-10-3-4-11(6-10)16(15)19(24)27/h5,7,9-11,15-16H,3-4,6H2,1-2H3,(H,22,23,25)/t9-,10-,11-,15-,16-/m0/s1
InChIKeyFZSFHKHZBDPAOP-WLNMLXKZSA-N
MW417.92 g/mol
LogP3.62
Rot. Bonds3

About (2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

(2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (PubChem CID 124827116) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is (2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
PubChem CID124827116
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name(2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESCc1cc2sc(NC(=O)[C@H](C)N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)nc2cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-8-5-14-13(7-12(8)21)22-20(28-14)23-17(25)9(2)24-18(26)15-10-3-4-11(6-10)16(15)19(24)27/h5,7,9-11,15-16H,3-4,6H2,1-2H3,(H,22,23,25)/t9-,10-,11-,15-,16-/m0/s1
InChIKeyFZSFHKHZBDPAOP-WLNMLXKZSA-N
XLogP3.62
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 19133842
(2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 28661952
(1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23307052
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
(2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide
CID 28661972
2,4-dichloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 979290
N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 960429
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 122278884
N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 17100920
N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 4308951
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 8750662
4-[(2R)-butan-2-yl]oxy-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 40625136

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The IUPAC name of (2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (CID 124827116) is (2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is Cc1cc2sc(NC(=O)[C@H](C)N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)nc2cc1Cl.
What is the InChIKey of (2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The InChIKey is FZSFHKHZBDPAOP-WLNMLXKZSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-8-5-14-13(7-12(8)21)22-20(28-14)23-17(25)9(2)24-18(26)15-10-3-4-11(6-10)16(15)19(24)27/h5,7,9-11,15-16H,3-4,6H2,1-2H3,(H,22,23,25)/t9-,10-,11-,15-,16-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
(2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide has a molecular weight of 417.92 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is sourced from PubChem (CID 124827116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).