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-pyridin-3-ylacetamide

C24H21ClN6OS — CID 19704996

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-pyridin-3-ylacetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1cccnc1)c1nnc(C)n1-2
InChIInChI=1S/C24H21ClN6OS/c1-13-14(2)33-24-21(13)22(16-6-8-17(25)9-7-16)28-19(23-30-29-15(3)31(23)24)11-20(32)27-18-5-4-10-26-12-18/h4-10,12,19H,11H2,1-3H3,(H,27,32)
InChIKeyFKUMGWIMVNELEN-UHFFFAOYSA-N
MW476.99 g/mol
LogP5.22
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-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-pyridin-3-ylacetamide (PubChem CID 19704996) has the molecular formula C24H21ClN6OS and a molecular weight of 476.99 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-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-pyridin-3-ylacetamide
PubChem CID19704996
Molecular FormulaC24H21ClN6OS
Molecular Weight476.99 g/mol
Exact Mass476.12
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-pyridin-3-ylacetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1cccnc1)c1nnc(C)n1-2
InChIInChI=1S/C24H21ClN6OS/c1-13-14(2)33-24-21(13)22(16-6-8-17(25)9-7-16)28-19(23-30-29-15(3)31(23)24)11-20(32)27-18-5-4-10-26-12-18/h4-10,12,19H,11H2,1-3H3,(H,27,32)
InChIKeyFKUMGWIMVNELEN-UHFFFAOYSA-N
XLogP5.22
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.22
H-Bond Donors ≤ 51
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-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-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-pyridin-3-ylacetamide (CID 19704996) 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-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-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-pyridin-3-ylacetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1cccnc1)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-pyridin-3-ylacetamide?
The InChIKey is FKUMGWIMVNELEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6OS/c1-13-14(2)33-24-21(13)22(16-6-8-17(25)9-7-16)28-19(23-30-29-15(3)31(23)24)11-20(32)27-18-5-4-10-26-12-18/h4-10,12,19H,11H2,1-3H3,(H,27,32).
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-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-pyridin-3-ylacetamide has a molecular weight of 476.99 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 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-pyridin-3-ylacetamide is sourced from PubChem (CID 19704996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).