N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide

C21H23N5O3S — CID 16858987

IUPACN-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
SMILESCC(=O)c1ccc(NC(=O)CC2CSc3nc4c(cnn4C(C)(C)C)c(=O)n32)cc1
InChIInChI=1S/C21H23N5O3S/c1-12(27)13-5-7-14(8-6-13)23-17(28)9-15-11-30-20-24-18-16(19(29)25(15)20)10-22-26(18)21(2,3)4/h5-8,10,15H,9,11H2,1-4H3,(H,23,28)
InChIKeyJTYGPHJETQDQOR-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.23
Rot. Bonds4

About N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide

N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide (PubChem CID 16858987) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
PubChem CID16858987
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
SMILESCC(=O)c1ccc(NC(=O)CC2CSc3nc4c(cnn4C(C)(C)C)c(=O)n32)cc1
InChIInChI=1S/C21H23N5O3S/c1-12(27)13-5-7-14(8-6-13)23-17(28)9-15-11-30-20-24-18-16(19(29)25(15)20)10-22-26(18)21(2,3)4/h5-8,10,15H,9,11H2,1-4H3,(H,23,28)
InChIKeyJTYGPHJETQDQOR-UHFFFAOYSA-N
XLogP3.23
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate
CID 16858990
2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-(3-methylphenyl)acetamide
CID 16858956
2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-(2,6-dimethylphenyl)acetamide
CID 16859010
2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-propan-2-ylacetamide
CID 16858891
ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate
CID 16858902
2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-octylacetamide
CID 16859055
methyl 4-[[2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzoate
CID 16860316
2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[2-(diethylamino)ethyl]acetamide
CID 16858906
N-(4-acetylphenyl)-2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 16868880
4-[[2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzamide
CID 16860164
ethyl 4-[[2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzoate
CID 16859418
6-tert-butyl-12-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16858867

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide (CID 16858987) is N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide is CC(=O)c1ccc(NC(=O)CC2CSc3nc4c(cnn4C(C)(C)C)c(=O)n32)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
The InChIKey is JTYGPHJETQDQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-12(27)13-5-7-14(8-6-13)23-17(28)9-15-11-30-20-24-18-16(19(29)25(15)20)10-22-26(18)21(2,3)4/h5-8,10,15H,9,11H2,1-4H3,(H,23,28).
What are the key properties of N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide has a molecular weight of 425.51 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide is sourced from PubChem (CID 16858987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).