N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide

C20H20ClN7O2S — CID 50845022

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
SMILESO=C(Cn1nc2c3sc(N4CCCC4)nc3ncn2c1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN7O2S/c21-14-5-3-13(4-6-14)7-8-22-15(29)11-28-20(30)27-12-23-17-16(18(27)25-28)31-19(24-17)26-9-1-2-10-26/h3-6,12H,1-2,7-11H2,(H,22,29)
InChIKeyKYZIULBVKOKWEL-UHFFFAOYSA-N
MW457.95 g/mol
LogP2.11
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide

N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide (PubChem CID 50845022) has the molecular formula C20H20ClN7O2S and a molecular weight of 457.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
PubChem CID50845022
Molecular FormulaC20H20ClN7O2S
Molecular Weight457.95 g/mol
Exact Mass457.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
SMILESO=C(Cn1nc2c3sc(N4CCCC4)nc3ncn2c1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN7O2S/c21-14-5-3-13(4-6-14)7-8-22-15(29)11-28-20(30)27-12-23-17-16(18(27)25-28)31-19(24-17)26-9-1-2-10-26/h3-6,12H,1-2,7-11H2,(H,22,29)
InChIKeyKYZIULBVKOKWEL-UHFFFAOYSA-N
XLogP2.11
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide with MolForge

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-(5-oxo-11-piperidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50843547
N-(2-chloro-4-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50844882
N-[(4-chlorophenyl)methyl]-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785162
N-(2,4-dimethylphenyl)-2-(5-oxo-11-piperidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50844971
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50845020
N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50845136
2-(4-chlorophenyl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 16890076
2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-[(4-methylphenyl)methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128499
2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide
CID 171146033
N-(2-chlorophenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785149
2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-propylacetamide
CID 16669390
N-(5-chloro-2-methoxyphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785080

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide (CID 50845022) is N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide is O=C(Cn1nc2c3sc(N4CCCC4)nc3ncn2c1=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide?
The InChIKey is KYZIULBVKOKWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2S/c21-14-5-3-13(4-6-14)7-8-22-15(29)11-28-20(30)27-12-23-17-16(18(27)25-28)31-19(24-17)26-9-1-2-10-26/h3-6,12H,1-2,7-11H2,(H,22,29).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide has a molecular weight of 457.95 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide is sourced from PubChem (CID 50845022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).