(2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide

C21H20N2O3S — CID 7263217

IUPAC(2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1ccccc1)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C21H20N2O3S/c1-14(16-8-4-3-5-9-16)22-21(24)15(2)23-18-12-6-10-17-11-7-13-19(20(17)18)27(23,25)26/h3-15H,1-2H3,(H,22,24)/t14-,15-/m1/s1
InChIKeyOIZTXNCDTTTWPM-HUUCEWRRSA-N
MW380.47 g/mol
LogP3.61
Rot. Bonds4

About (2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide

(2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide (PubChem CID 7263217) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide
PubChem CID7263217
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1ccccc1)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C21H20N2O3S/c1-14(16-8-4-3-5-9-16)22-21(24)15(2)23-18-12-6-10-17-11-7-13-19(20(17)18)27(23,25)26/h3-15H,1-2H3,(H,22,24)/t14-,15-/m1/s1
InChIKeyOIZTXNCDTTTWPM-HUUCEWRRSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide with MolForge

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Related Compounds

(2S)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylpropanamide
CID 1266907
(2S)-N-[(2S)-butan-2-yl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
CID 961781
(2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide
CID 7343419
(2S)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N,N-dimethylpropanamide
CID 961990
(2S)-N-cyclohexyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
CID 1289640
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methoxyphenyl)propanamide
CID 2962861
N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
CID 18096901
(2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(3-methoxyphenyl)propanamide
CID 31521272
3-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 22868672
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8514899
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2S)-2-phenylpropyl]acetamide
CID 9456944
N-[1-(3-acetamidophenyl)ethyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 55581776

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide?
The IUPAC name of (2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide (CID 7263217) is (2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide.
What is the SMILES notation for (2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide?
The canonical SMILES for (2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide is C[C@H](C(=O)N[C@H](C)c1ccccc1)N1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of (2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide?
The InChIKey is OIZTXNCDTTTWPM-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14(16-8-4-3-5-9-16)22-21(24)15(2)23-18-12-6-10-17-11-7-13-19(20(17)18)27(23,25)26/h3-15H,1-2H3,(H,22,24)/t14-,15-/m1/s1.
What are the key properties of (2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide?
(2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide has a molecular weight of 380.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide is sourced from PubChem (CID 7263217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).