3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide

C21H17ClN6OS — CID 56685032

IUPAC3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12)NCc1cccs1
InChIInChI=1S/C21H17ClN6OS/c22-15-5-3-14(4-6-15)17-12-18-21-25-24-19(27(21)9-10-28(18)26-17)7-8-20(29)23-13-16-2-1-11-30-16/h1-6,9-12H,7-8,13H2,(H,23,29)
InChIKeyFBHGZJNJQZFQET-UHFFFAOYSA-N
MW436.93 g/mol
LogP4.01
Rot. Bonds6

About 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide

3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 56685032) has the molecular formula C21H17ClN6OS and a molecular weight of 436.93 g/mol. Its IUPAC name is 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID56685032
Molecular FormulaC21H17ClN6OS
Molecular Weight436.93 g/mol
Exact Mass436.09
IUPAC Name3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12)NCc1cccs1
InChIInChI=1S/C21H17ClN6OS/c22-15-5-3-14(4-6-15)17-12-18-21-25-24-19(27(21)9-10-28(18)26-17)7-8-20(29)23-13-16-2-1-11-30-16/h1-6,9-12H,7-8,13H2,(H,23,29)
InChIKeyFBHGZJNJQZFQET-UHFFFAOYSA-N
XLogP4.01
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide with MolForge

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Related Compounds

N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 56685005
3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(3-ethoxypropyl)propanamide
CID 56685034
N-[(2-chlorophenyl)methyl]-3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 56685125
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(2-phenylethyl)propanamide
CID 56685099
N-benzyl-3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 56685115
3-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 860036
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 51219329
ethyl 4-[3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperazine-1-carboxylate
CID 45499680
N-butan-2-yl-2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786140
3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(2-phenylethyl)propanamide
CID 56685132
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide
CID 56685333
3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 47129005

Frequently Asked Questions

What is the IUPAC name of 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 56685032) is 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide is O=C(CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12)NCc1cccs1.
What is the InChIKey of 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is FBHGZJNJQZFQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6OS/c22-15-5-3-14(4-6-15)17-12-18-21-25-24-19(27(21)9-10-28(18)26-17)7-8-20(29)23-13-16-2-1-11-30-16/h1-6,9-12H,7-8,13H2,(H,23,29).
What are the key properties of 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide?
3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 436.93 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 56685032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).