3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide

C23H29N5O4S — CID 75118292

IUPAC3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
SMILESCCCCN1C(=O)c2sccc2N2C(CCC(=O)NCc3cc(OC)ccc3OC)=NNC12
InChIInChI=1S/C23H29N5O4S/c1-4-5-11-27-22(30)21-17(10-12-33-21)28-19(25-26-23(27)28)8-9-20(29)24-14-15-13-16(31-2)6-7-18(15)32-3/h6-7,10,12-13,23,26H,4-5,8-9,11,14H2,1-3H3,(H,24,29)
InChIKeyXLWFZQCIGJLECP-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.12
Rot. Bonds10

About 3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide

3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide (PubChem CID 75118292) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
PubChem CID75118292
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
SMILESCCCCN1C(=O)c2sccc2N2C(CCC(=O)NCc3cc(OC)ccc3OC)=NNC12
InChIInChI=1S/C23H29N5O4S/c1-4-5-11-27-22(30)21-17(10-12-33-21)28-19(25-26-23(27)28)8-9-20(29)24-14-15-13-16(31-2)6-7-18(15)32-3/h6-7,10,12-13,23,26H,4-5,8-9,11,14H2,1-3H3,(H,24,29)
InChIKeyXLWFZQCIGJLECP-UHFFFAOYSA-N
XLogP3.12
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide with MolForge

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Related Compounds

3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 75544655
3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 33109851
N-[(2,5-dimethoxyphenyl)methyl]-4-(methylamino)butanamide
CID 61252269
N-[(2-butyl-5-methoxyphenyl)methyl]butanamide
CID 71107303
N-[2-[2-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl]pentanamide
CID 110601119
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
N-[(2,5-dimethoxyphenyl)methyl]-3-[5-(4-methoxyphenyl)furan-2-yl]propanamide
CID 33113653
N-[(5-ethyl-2-methoxyphenyl)methyl]pentanamide
CID 110781781
N-(2-acetamidoethyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 38004607
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(2,5-dimethoxyphenyl)acetamide
CID 78804101
N-[(2,5-dimethoxyphenyl)methyl]-2-(3,3,5-trimethyl-2-oxoindol-1-yl)acetamide
CID 53057512
N-(2-amino-2-ethylbutyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 119639750

Frequently Asked Questions

What is the IUPAC name of 3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide (CID 75118292) is 3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide is CCCCN1C(=O)c2sccc2N2C(CCC(=O)NCc3cc(OC)ccc3OC)=NNC12.
What is the InChIKey of 3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide?
The InChIKey is XLWFZQCIGJLECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-4-5-11-27-22(30)21-17(10-12-33-21)28-19(25-26-23(27)28)8-9-20(29)24-14-15-13-16(31-2)6-7-18(15)32-3/h6-7,10,12-13,23,26H,4-5,8-9,11,14H2,1-3H3,(H,24,29).
What are the key properties of 3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide?
3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide has a molecular weight of 471.58 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 75118292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).