N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide

C24H29N5O2S — CID 20904776

IUPACN-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
SMILESCCc1ccc(NC(=O)CCCc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C24H29N5O2S/c1-4-17-8-10-18(11-9-17)25-21(30)7-5-6-20-26-27-24-28(14-12-16(2)3)23(31)22-19(29(20)24)13-15-32-22/h8-11,13,15-16H,4-7,12,14H2,1-3H3,(H,25,30)
InChIKeyBZJPFDVHQVBNAH-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.68
Rot. Bonds9

About N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide

N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide (PubChem CID 20904776) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
PubChem CID20904776
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC NameN-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
SMILESCCc1ccc(NC(=O)CCCc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C24H29N5O2S/c1-4-17-8-10-18(11-9-17)25-21(30)7-5-6-20-26-27-24-28(14-12-16(2)3)23(31)22-19(29(20)24)13-15-32-22/h8-11,13,15-16H,4-7,12,14H2,1-3H3,(H,25,30)
InChIKeyBZJPFDVHQVBNAH-UHFFFAOYSA-N
XLogP4.68
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide 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-(4-ethylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904711
N-(4-fluorophenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904682
N-(3,4-dimethylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904689
3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 50761631
N-(4-bromo-3-methylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 18590889
N-(3-methylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904694
N-(3-chloro-4-fluorophenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904680
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-phenylbutanamide
CID 6624747
N-(3,4-dimethoxyphenyl)-4-[8-(3-methoxypropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
CID 20904597
N-(4-butylphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199302
methyl 4-[[2-[[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetyl]amino]benzoate
CID 50785663
N-(4-ethoxyphenyl)-2-[[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785685

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide?
The IUPAC name of N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide (CID 20904776) is N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide is CCc1ccc(NC(=O)CCCc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide?
The InChIKey is BZJPFDVHQVBNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-4-17-8-10-18(11-9-17)25-21(30)7-5-6-20-26-27-24-28(14-12-16(2)3)23(31)22-19(29(20)24)13-15-32-22/h8-11,13,15-16H,4-7,12,14H2,1-3H3,(H,25,30).
What are the key properties of N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide?
N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide has a molecular weight of 451.60 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide is sourced from PubChem (CID 20904776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).