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

C19H18ClN7O2S — CID 50844882

IUPACN-(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
SMILESCc1ccc(NC(=O)Cn2nc3c4sc(N5CCCC5)nc4ncn3c2=O)c(Cl)c1
InChIInChI=1S/C19H18ClN7O2S/c1-11-4-5-13(12(20)8-11)22-14(28)9-27-19(29)26-10-21-16-15(17(26)24-27)30-18(23-16)25-6-2-3-7-25/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,22,28)
InChIKeyQQXFYKDDEUBRGF-UHFFFAOYSA-N
MW443.92 g/mol
LogP2.70
Rot. Bonds4

About 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

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 (PubChem CID 50844882) has the molecular formula C19H18ClN7O2S and a molecular weight of 443.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID50844882
Molecular FormulaC19H18ClN7O2S
Molecular Weight443.92 g/mol
Exact Mass443.09
IUPAC NameN-(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
SMILESCc1ccc(NC(=O)Cn2nc3c4sc(N5CCCC5)nc4ncn3c2=O)c(Cl)c1
InChIInChI=1S/C19H18ClN7O2S/c1-11-4-5-13(12(20)8-11)22-14(28)9-27-19(29)26-10-21-16-15(17(26)24-27)30-18(23-16)25-6-2-3-7-25/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,22,28)
InChIKeyQQXFYKDDEUBRGF-UHFFFAOYSA-N
XLogP2.70
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-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-(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-(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
N-(2-fluoro-4-methylphenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 51369199
N-(2-chlorophenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785149
N-(2-methoxy-5-methylphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785077
N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205875
N-(2-chloro-4-methylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205612
N-(3,5-dimethylphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784944
N-(2,3-dihydro-1H-inden-5-yl)-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 50845197
N-(2,4-dimethylphenyl)-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784994

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)Cn2nc3c4sc(N5CCCC5)nc4ncn3c2=O)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is QQXFYKDDEUBRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2S/c1-11-4-5-13(12(20)8-11)22-14(28)9-27-19(29)26-10-21-16-15(17(26)24-27)30-18(23-16)25-6-2-3-7-25/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,22,28).
What are the key properties of 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?
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 has a molecular weight of 443.92 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50844882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).