3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide

C22H25N5O5S — CID 50761740

IUPAC3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCCCn1c(=O)c2sccc2n2c(CCC(=O)Nc3cc(OC)c(OC)c(OC)c3)nnc12
InChIInChI=1S/C22H25N5O5S/c1-5-9-26-21(29)20-14(8-10-33-20)27-17(24-25-22(26)27)6-7-18(28)23-13-11-15(30-2)19(32-4)16(12-13)31-3/h8,10-12H,5-7,9H2,1-4H3,(H,23,28)
InChIKeyNVVYPWVCZLQDAY-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.11
Rot. Bonds9

About 3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide

3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 50761740) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID50761740
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC Name3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCCCn1c(=O)c2sccc2n2c(CCC(=O)Nc3cc(OC)c(OC)c(OC)c3)nnc12
InChIInChI=1S/C22H25N5O5S/c1-5-9-26-21(29)20-14(8-10-33-20)27-17(24-25-22(26)27)6-7-18(28)23-13-11-15(30-2)19(32-4)16(12-13)31-3/h8,10-12H,5-7,9H2,1-4H3,(H,23,28)
InChIKeyNVVYPWVCZLQDAY-UHFFFAOYSA-N
XLogP3.11
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide with MolForge

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Related Compounds

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
N-(3,5-dimethoxyphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
CID 50761678
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-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-(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-(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-cyclopropyl-3-(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)propanamide
CID 50761918
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16801035
3-(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)-N-prop-2-enylpropanamide
CID 50743146
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-[(4-fluorophenyl)methyl]-3-(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)propanamide
CID 50761947

Frequently Asked Questions

What is the IUPAC name of 3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide (CID 50761740) is 3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide is CCCn1c(=O)c2sccc2n2c(CCC(=O)Nc3cc(OC)c(OC)c(OC)c3)nnc12.
What is the InChIKey of 3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is NVVYPWVCZLQDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-5-9-26-21(29)20-14(8-10-33-20)27-17(24-25-22(26)27)6-7-18(28)23-13-11-15(30-2)19(32-4)16(12-13)31-3/h8,10-12H,5-7,9H2,1-4H3,(H,23,28).
What are the key properties of 3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide?
3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 471.54 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 50761740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).