N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide

C28H31N5OS — CID 58256669

IUPACN,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
SMILESCCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1
InChIInChI=1S/C28H31N5OS/c1-5-9-20-15-14-19(17-29-20)26-21-11-8-12-22-28(35-24(30-22)16-25(34)32(3)4)27(21)33(31-26)23-13-7-6-10-18(23)2/h6-7,10,13-15,17H,5,8-9,11-12,16H2,1-4H3
InChIKeyGAVQOXZVLSABNU-UHFFFAOYSA-N
MW485.66 g/mol
LogP5.44
Rot. Bonds6

About N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide

N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide (PubChem CID 58256669) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
PubChem CID58256669
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC NameN,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
SMILESCCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1
InChIInChI=1S/C28H31N5OS/c1-5-9-20-15-14-19(17-29-20)26-21-11-8-12-22-28(35-24(30-22)16-25(34)32(3)4)27(21)33(31-26)23-13-7-6-10-18(23)2/h6-7,10,13-15,17H,5,8-9,11-12,16H2,1-4H3
InChIKeyGAVQOXZVLSABNU-UHFFFAOYSA-N
XLogP5.44
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide (CID 58256669) is N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide is CCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1.
What is the InChIKey of N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The InChIKey is GAVQOXZVLSABNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-5-9-20-15-14-19(17-29-20)26-21-11-8-12-22-28(35-24(30-22)16-25(34)32(3)4)27(21)33(31-26)23-13-7-6-10-18(23)2/h6-7,10,13-15,17H,5,8-9,11-12,16H2,1-4H3.
What are the key properties of N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide has a molecular weight of 485.66 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide is sourced from PubChem (CID 58256669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).