4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide

C23H24N2O3S — CID 99957426

IUPAC4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
SMILESCc1ccc([C@H](C)NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C23H24N2O3S/c1-16-11-13-18(14-12-16)17(2)24-22(26)10-5-15-25-20-8-3-6-19-7-4-9-21(23(19)20)29(25,27)28/h3-4,6-9,11-14,17H,5,10,15H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyHOCDOAPNQBTNKJ-KRWDZBQOSA-N
MW408.52 g/mol
LogP4.31
Rot. Bonds6

About 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide

4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide (PubChem CID 99957426) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
PubChem CID99957426
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
SMILESCc1ccc([C@H](C)NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C23H24N2O3S/c1-16-11-13-18(14-12-16)17(2)24-22(26)10-5-15-25-20-8-3-6-19-7-4-9-21(23(19)20)29(25,27)28/h3-4,6-9,11-14,17H,5,10,15H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyHOCDOAPNQBTNKJ-KRWDZBQOSA-N
XLogP4.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 94027812
4-(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-(4-methoxyphenyl)ethyl]butanamide
CID 99950821
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(4-ethoxyphenyl)ethyl]butanamide
CID 43875323
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 92682542
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)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 18142093
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
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-(1-thiophen-2-ylethyl)acetamide
CID 18085277
N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132661233
4-(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-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125045481
3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanoic acid
CID 4962774
(2R)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100546864
N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100644476

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide?
The IUPAC name of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide (CID 99957426) is 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide is Cc1ccc([C@H](C)NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1.
What is the InChIKey of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide?
The InChIKey is HOCDOAPNQBTNKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-16-11-13-18(14-12-16)17(2)24-22(26)10-5-15-25-20-8-3-6-19-7-4-9-21(23(19)20)29(25,27)28/h3-4,6-9,11-14,17H,5,10,15H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide?
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide has a molecular weight of 408.52 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide is sourced from PubChem (CID 99957426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).