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-(4-propan-2-yloxyphenyl)ethyl]acetamide

C23H24N2O4S — CID 33157720

IUPAC2-(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-(4-propan-2-yloxyphenyl)ethyl]acetamide
SMILESCC(C)Oc1ccc(CCNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C23H24N2O4S/c1-16(2)29-19-11-9-17(10-12-19)13-14-24-22(26)15-25-20-7-3-5-18-6-4-8-21(23(18)20)30(25,27)28/h3-12,16H,13-15H2,1-2H3,(H,24,26)
InChIKeyRYVVTCZCQNTAJE-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.49
Rot. Bonds7

About 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-(4-propan-2-yloxyphenyl)ethyl]acetamide

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-(4-propan-2-yloxyphenyl)ethyl]acetamide (PubChem CID 33157720) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 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-(4-propan-2-yloxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(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-(4-propan-2-yloxyphenyl)ethyl]acetamide
PubChem CID33157720
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name2-(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-(4-propan-2-yloxyphenyl)ethyl]acetamide
SMILESCC(C)Oc1ccc(CCNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C23H24N2O4S/c1-16(2)29-19-11-9-17(10-12-19)13-14-24-22(26)15-25-20-7-3-5-18-6-4-8-21(23(18)20)30(25,27)28/h3-12,16H,13-15H2,1-2H3,(H,24,26)
InChIKeyRYVVTCZCQNTAJE-UHFFFAOYSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-propan-2-ylphenyl)ethyl]acetamide
CID 26661627
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-phenylethyl)acetamide
CID 2346811
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 1273844
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-(methylamino)propyl]acetamide
CID 119431562
1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea
CID 51112856
N-(3-amino-2-methylpropyl)-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;hydrochloride
CID 119995606
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-(4-methoxyphenyl)acetamide
CID 1016562
N-[3-(cyclopropylmethoxy)propyl]-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 51257458
N-(2-amino-2-methylpropyl)-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;hydrochloride
CID 119627907
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-ethoxypropylcarbamoyl)acetamide
CID 4823171
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-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-N,N-diethylacetamide
CID 48532469

Frequently Asked Questions

What is the IUPAC name of 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-(4-propan-2-yloxyphenyl)ethyl]acetamide?
The IUPAC name of 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-(4-propan-2-yloxyphenyl)ethyl]acetamide (CID 33157720) is 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-(4-propan-2-yloxyphenyl)ethyl]acetamide.
What is the SMILES notation for 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-(4-propan-2-yloxyphenyl)ethyl]acetamide?
The canonical SMILES for 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-(4-propan-2-yloxyphenyl)ethyl]acetamide is CC(C)Oc1ccc(CCNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1.
What is the InChIKey of 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-(4-propan-2-yloxyphenyl)ethyl]acetamide?
The InChIKey is RYVVTCZCQNTAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-16(2)29-19-11-9-17(10-12-19)13-14-24-22(26)15-25-20-7-3-5-18-6-4-8-21(23(18)20)30(25,27)28/h3-12,16H,13-15H2,1-2H3,(H,24,26).
What are the key properties of 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-(4-propan-2-yloxyphenyl)ethyl]acetamide?
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-(4-propan-2-yloxyphenyl)ethyl]acetamide has a molecular weight of 424.52 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(4-propan-2-yloxyphenyl)ethyl]acetamide is sourced from PubChem (CID 33157720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).