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

C24H29N5O3S — CID 53199302

IUPACN-(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
SMILESCCCCc1ccc(NC(=O)Cn2nc3n(CCC(C)C)c(=O)c4sccc4n3c2=O)cc1
InChIInChI=1S/C24H29N5O3S/c1-4-5-6-17-7-9-18(10-8-17)25-20(30)15-28-24(32)29-19-12-14-33-21(19)22(31)27(23(29)26-28)13-11-16(2)3/h7-10,12,14,16H,4-6,11,13,15H2,1-3H3,(H,25,30)
InChIKeyIFFCVOYDZUFDDU-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.90
Rot. Bonds9

About 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

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 (PubChem CID 53199302) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID53199302
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC NameN-(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
SMILESCCCCc1ccc(NC(=O)Cn2nc3n(CCC(C)C)c(=O)c4sccc4n3c2=O)cc1
InChIInChI=1S/C24H29N5O3S/c1-4-5-6-17-7-9-18(10-8-17)25-20(30)15-28-24(32)29-19-12-14-33-21(19)22(31)27(23(29)26-28)13-11-16(2)3/h7-10,12,14,16H,4-6,11,13,15H2,1-3H3,(H,25,30)
InChIKeyIFFCVOYDZUFDDU-UHFFFAOYSA-N
XLogP3.90
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc(NC(=O)Cn2nc3n(CCC(C)C)c(=O)c4sccc4n3c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is IFFCVOYDZUFDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-4-5-6-17-7-9-18(10-8-17)25-20(30)15-28-24(32)29-19-12-14-33-21(19)22(31)27(23(29)26-28)13-11-16(2)3/h7-10,12,14,16H,4-6,11,13,15H2,1-3H3,(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 467.60 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53199302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).