2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide

C25H23ClN6OS — CID 19705018

IUPAC2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)N(C)c1cccnc1)c1nnc(C)n1-2
InChIInChI=1S/C25H23ClN6OS/c1-14-15(2)34-25-22(14)23(17-7-9-18(26)10-8-17)28-20(24-30-29-16(3)32(24)25)12-21(33)31(4)19-6-5-11-27-13-19/h5-11,13,20H,12H2,1-4H3
InChIKeyGTWFIMMXQPCEMB-UHFFFAOYSA-N
MW491.02 g/mol
LogP5.25
Rot. Bonds4

About 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide

2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide (PubChem CID 19705018) has the molecular formula C25H23ClN6OS and a molecular weight of 491.02 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide
PubChem CID19705018
Molecular FormulaC25H23ClN6OS
Molecular Weight491.02 g/mol
Exact Mass490.13
IUPAC Name2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)N(C)c1cccnc1)c1nnc(C)n1-2
InChIInChI=1S/C25H23ClN6OS/c1-14-15(2)34-25-22(14)23(17-7-9-18(26)10-8-17)28-20(24-30-29-16(3)32(24)25)12-21(33)31(4)19-6-5-11-27-13-19/h5-11,13,20H,12H2,1-4H3
InChIKeyGTWFIMMXQPCEMB-UHFFFAOYSA-N
XLogP5.25
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.02
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide (CID 19705018) is 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)N(C)c1cccnc1)c1nnc(C)n1-2.
What is the InChIKey of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide?
The InChIKey is GTWFIMMXQPCEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6OS/c1-14-15(2)34-25-22(14)23(17-7-9-18(26)10-8-17)28-20(24-30-29-16(3)32(24)25)12-21(33)31(4)19-6-5-11-27-13-19/h5-11,13,20H,12H2,1-4H3.
What are the key properties of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide?
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide has a molecular weight of 491.02 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methyl-N-pyridin-3-ylacetamide is sourced from PubChem (CID 19705018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).