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-[4-(4-methylpiperidin-1-yl)phenyl]acetamide

C24H25N3O3S — CID 34192060

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-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
SMILESCC1CCN(c2ccc(NC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)cc2)CC1
InChIInChI=1S/C24H25N3O3S/c1-17-12-14-26(15-13-17)20-10-8-19(9-11-20)25-23(28)16-27-21-6-2-4-18-5-3-7-22(24(18)21)31(27,29)30/h2-11,17H,12-16H2,1H3,(H,25,28)
InChIKeyNYWPBARDXRSZQC-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.22
Rot. Bonds4

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-[4-(4-methylpiperidin-1-yl)phenyl]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-[4-(4-methylpiperidin-1-yl)phenyl]acetamide (PubChem CID 34192060) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 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-[4-(4-methylpiperidin-1-yl)phenyl]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-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
PubChem CID34192060
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
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-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
SMILESCC1CCN(c2ccc(NC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)cc2)CC1
InChIInChI=1S/C24H25N3O3S/c1-17-12-14-26(15-13-17)20-10-8-19(9-11-20)25-23(28)16-27-21-6-2-4-18-5-3-7-22(24(18)21)31(27,29)30/h2-11,17H,12-16H2,1H3,(H,25,28)
InChIKeyNYWPBARDXRSZQC-UHFFFAOYSA-N
XLogP4.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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-(4-anilinophenyl)-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 46554378
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-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2122806
N-[4-(diethylsulfamoyl)phenyl]-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 4257640
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-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 26953299
N-(3-cyclopentyloxyphenyl)-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 30806938
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-(9H-fluoren-2-yl)acetamide
CID 26783710
ethyl (E)-3-[4-[[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]phenyl]prop-2-enoate
CID 24569617
2-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 109007272
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-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide
CID 55635506
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-morpholin-4-ylsulfonylphenyl)acetamide
CID 4577385
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,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 8020813

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-[4-(4-methylpiperidin-1-yl)phenyl]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-[4-(4-methylpiperidin-1-yl)phenyl]acetamide (CID 34192060) 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-[4-(4-methylpiperidin-1-yl)phenyl]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-[4-(4-methylpiperidin-1-yl)phenyl]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-[4-(4-methylpiperidin-1-yl)phenyl]acetamide is CC1CCN(c2ccc(NC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)cc2)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-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
The InChIKey is NYWPBARDXRSZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-17-12-14-26(15-13-17)20-10-8-19(9-11-20)25-23(28)16-27-21-6-2-4-18-5-3-7-22(24(18)21)31(27,29)30/h2-11,17H,12-16H2,1H3,(H,25,28).
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-[4-(4-methylpiperidin-1-yl)phenyl]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-[4-(4-methylpiperidin-1-yl)phenyl]acetamide has a molecular weight of 435.55 g/mol, XLogP of 4.22, 4 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-[4-(4-methylpiperidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 34192060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).