N-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide

C22H25N5O4S — CID 6618825

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide
SMILESCOc1ccc(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1OC
InChIInChI=1S/C22H25N5O4S/c1-26-21(29)20-15(10-12-32-20)27-18(24-25-22(26)27)5-4-6-19(28)23-11-9-14-7-8-16(30-2)17(13-14)31-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,23,28)
InChIKeyXMUFNBMAPMUQNV-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.34
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide (PubChem CID 6618825) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide
PubChem CID6618825
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide
SMILESCOc1ccc(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1OC
InChIInChI=1S/C22H25N5O4S/c1-26-21(29)20-15(10-12-32-20)27-18(24-25-22(26)27)5-4-6-19(28)23-11-9-14-7-8-16(30-2)17(13-14)31-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,23,28)
InChIKeyXMUFNBMAPMUQNV-UHFFFAOYSA-N
XLogP2.34
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide (CID 6618825) is N-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide is COc1ccc(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide?
The InChIKey is XMUFNBMAPMUQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-26-21(29)20-15(10-12-32-20)27-18(24-25-22(26)27)5-4-6-19(28)23-11-9-14-7-8-16(30-2)17(13-14)31-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,23,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide has a molecular weight of 455.54 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-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)butanamide is sourced from PubChem (CID 6618825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).