N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide

C24H27N5O2S — CID 53074282

IUPACN-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
SMILESCCCCc1ccc(NC(=O)Cn2nc3c4c5c(sc4ncn3c2=O)CCCCC5)cc1
InChIInChI=1S/C24H27N5O2S/c1-2-3-7-16-10-12-17(13-11-16)26-20(30)14-29-24(31)28-15-25-23-21(22(28)27-29)18-8-5-4-6-9-19(18)32-23/h10-13,15H,2-9,14H2,1H3,(H,26,30)
InChIKeyHZHOXFBTNJJZJM-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.36
Rot. Bonds6

About N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide

N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide (PubChem CID 53074282) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
PubChem CID53074282
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC NameN-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
SMILESCCCCc1ccc(NC(=O)Cn2nc3c4c5c(sc4ncn3c2=O)CCCCC5)cc1
InChIInChI=1S/C24H27N5O2S/c1-2-3-7-16-10-12-17(13-11-16)26-20(30)14-29-24(31)28-15-25-23-21(22(28)27-29)18-8-5-4-6-9-19(18)32-23/h10-13,15H,2-9,14H2,1H3,(H,26,30)
InChIKeyHZHOXFBTNJJZJM-UHFFFAOYSA-N
XLogP4.36
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-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

N-(3,4-dimethylphenyl)-2-(5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 53074218
N-(2-methylphenyl)-2-(5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 53043506
N-(3-chlorophenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
CID 53074258
N-(2,5-dimethylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
CID 53043522
N-[(4-methylphenyl)methyl]-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
CID 53074276
N-(2-fluoro-4-methylphenyl)-2-(5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 53043586
N-(2-methoxy-5-methylphenyl)-2-(5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 53074214
N-(2,5-dimethoxyphenyl)-2-(5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 45498923
N-(3,4-dimethylphenyl)-2-[(13S)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95071878
2-(13-tert-butyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)-N-phenylacetamide
CID 175667122
N-(2,3-dimethylphenyl)-2-[(13R)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95058981
butyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 18275977

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide?
The IUPAC name of N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide (CID 53074282) is N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide is CCCCc1ccc(NC(=O)Cn2nc3c4c5c(sc4ncn3c2=O)CCCCC5)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide?
The InChIKey is HZHOXFBTNJJZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-2-3-7-16-10-12-17(13-11-16)26-20(30)14-29-24(31)28-15-25-23-21(22(28)27-29)18-8-5-4-6-9-19(18)32-23/h10-13,15H,2-9,14H2,1H3,(H,26,30).
What are the key properties of N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide?
N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide has a molecular weight of 449.58 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide is sourced from PubChem (CID 53074282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).