(2R)-N-(3-acetamidophenyl)-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

C21H19N3O4S — CID 7423672

IUPAC(2R)-N-(3-acetamidophenyl)-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
SMILESCC(=O)Nc1cccc(NC(=O)[C@@H](C)N2c3cccc4cccc(c34)S2(=O)=O)c1
InChIInChI=1S/C21H19N3O4S/c1-13(21(26)23-17-9-5-8-16(12-17)22-14(2)25)24-18-10-3-6-15-7-4-11-19(20(15)18)29(24,27)28/h3-13H,1-2H3,(H,22,25)(H,23,26)/t13-/m1/s1
InChIKeySJCJBEJEIBOSMT-CYBMUJFWSA-N
MW409.47 g/mol
LogP3.33
Rot. Bonds4

About (2R)-N-(3-acetamidophenyl)-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

(2R)-N-(3-acetamidophenyl)-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 (PubChem CID 7423672) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (2R)-N-(3-acetamidophenyl)-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.

Molecular Properties

Compound Name(2R)-N-(3-acetamidophenyl)-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
PubChem CID7423672
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name(2R)-N-(3-acetamidophenyl)-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
SMILESCC(=O)Nc1cccc(NC(=O)[C@@H](C)N2c3cccc4cccc(c34)S2(=O)=O)c1
InChIInChI=1S/C21H19N3O4S/c1-13(21(26)23-17-9-5-8-16(12-17)22-14(2)25)24-18-10-3-6-15-7-4-11-19(20(15)18)29(24,27)28/h3-13H,1-2H3,(H,22,25)(H,23,26)/t13-/m1/s1
InChIKeySJCJBEJEIBOSMT-CYBMUJFWSA-N
XLogP3.33
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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-(3-acetamidophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7600911
(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)-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
(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
(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
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
N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803796
N-(3-acetamidophenyl)-2-aminopropanamide
CID 24711020
N-(3-acetamidophenyl)-2-pyrazol-1-ylpropanamide
CID 134060380
N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803823

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-acetamidophenyl)-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?
The IUPAC name of (2R)-N-(3-acetamidophenyl)-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 7423672) is (2R)-N-(3-acetamidophenyl)-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.
What is the SMILES notation for (2R)-N-(3-acetamidophenyl)-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?
The canonical SMILES for (2R)-N-(3-acetamidophenyl)-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 is CC(=O)Nc1cccc(NC(=O)[C@@H](C)N2c3cccc4cccc(c34)S2(=O)=O)c1.
What is the InChIKey of (2R)-N-(3-acetamidophenyl)-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?
The InChIKey is SJCJBEJEIBOSMT-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13(21(26)23-17-9-5-8-16(12-17)22-14(2)25)24-18-10-3-6-15-7-4-11-19(20(15)18)29(24,27)28/h3-13H,1-2H3,(H,22,25)(H,23,26)/t13-/m1/s1.
What are the key properties of (2R)-N-(3-acetamidophenyl)-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?
(2R)-N-(3-acetamidophenyl)-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 has a molecular weight of 409.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-acetamidophenyl)-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 is sourced from PubChem (CID 7423672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).