N-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide

C19H19ClN4O3S — CID 11838418

IUPACN-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide
SMILESCCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)CO1
InChIInChI=1S/C19H19ClN4O3S/c1-3-19(2)8-13-14(10-27-19)28-17-16(13)18(26)24(23-22-17)9-15(25)21-12-6-4-11(20)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,21,25)
InChIKeyBBDUPHZCNIOKDQ-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.39
Rot. Bonds4

About N-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide

N-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide (PubChem CID 11838418) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide
PubChem CID11838418
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC NameN-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide
SMILESCCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)CO1
InChIInChI=1S/C19H19ClN4O3S/c1-3-19(2)8-13-14(10-27-19)28-17-16(13)18(26)24(23-22-17)9-15(25)21-12-6-4-11(20)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,21,25)
InChIKeyBBDUPHZCNIOKDQ-UHFFFAOYSA-N
XLogP3.39
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide (CID 11838418) is N-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide is CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)CO1.
What is the InChIKey of N-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide?
The InChIKey is BBDUPHZCNIOKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-3-19(2)8-13-14(10-27-19)28-17-16(13)18(26)24(23-22-17)9-15(25)21-12-6-4-11(20)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,21,25).
What are the key properties of N-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide?
N-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide has a molecular weight of 418.91 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide is sourced from PubChem (CID 11838418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).