N-(3,5-dimethoxyphenyl)-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

C20H21N5O4S — CID 20904576

IUPACN-(3,5-dimethoxyphenyl)-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
SMILESCOc1cc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc(OC)c1
InChIInChI=1S/C20H21N5O4S/c1-24-19(27)18-15(7-8-30-18)25-16(22-23-20(24)25)5-4-6-17(26)21-12-9-13(28-2)11-14(10-12)29-3/h7-11H,4-6H2,1-3H3,(H,21,26)
InChIKeyBWOOOHJFYCJMEK-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.62
Rot. Bonds7

About N-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-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 20904576) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-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 CID20904576
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-(3,5-dimethoxyphenyl)-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
SMILESCOc1cc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc(OC)c1
InChIInChI=1S/C20H21N5O4S/c1-24-19(27)18-15(7-8-30-18)25-16(22-23-20(24)25)5-4-6-17(26)21-12-9-13(28-2)11-14(10-12)29-3/h7-11H,4-6H2,1-3H3,(H,21,26)
InChIKeyBWOOOHJFYCJMEK-UHFFFAOYSA-N
XLogP2.62
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(4-methoxyphenyl)methyl]-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 20904562
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
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-(3-methylsulfanylphenyl)butanamide
CID 7184636
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-[3-(trifluoromethyl)phenyl]butanamide
CID 20904546
N-(3,4-dimethylphenyl)-3-(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)propanamide
CID 15988278
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
12-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 16812381
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
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
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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-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 20904576) is N-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-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 COc1cc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-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 BWOOOHJFYCJMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-24-19(27)18-15(7-8-30-18)25-16(22-23-20(24)25)5-4-6-17(26)21-12-9-13(28-2)11-14(10-12)29-3/h7-11H,4-6H2,1-3H3,(H,21,26).
What are the key properties of N-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-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 427.49 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-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 20904576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).