2-[3-ethyl-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]-N,N-dimethylacetamide

C23H29N5OS — CID 58256585

IUPAC2-[3-ethyl-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]-N,N-dimethylacetamide
SMILESCCCc1ccc(-c2nn(CC)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1
InChIInChI=1S/C23H29N5OS/c1-5-8-16-12-11-15(14-24-16)21-17-9-7-10-18-23(22(17)28(6-2)26-21)30-19(25-18)13-20(29)27(3)4/h11-12,14H,5-10,13H2,1-4H3
InChIKeyKULZDXRVBZJTAE-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.16
Rot. Bonds6

About 2-[3-ethyl-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]-N,N-dimethylacetamide

2-[3-ethyl-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]-N,N-dimethylacetamide (PubChem CID 58256585) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 2-[3-ethyl-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]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-ethyl-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]-N,N-dimethylacetamide
PubChem CID58256585
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name2-[3-ethyl-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]-N,N-dimethylacetamide
SMILESCCCc1ccc(-c2nn(CC)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1
InChIInChI=1S/C23H29N5OS/c1-5-8-16-12-11-15(14-24-16)21-17-9-7-10-18-23(22(17)28(6-2)26-21)30-19(25-18)13-20(29)27(3)4/h11-12,14H,5-10,13H2,1-4H3
InChIKeyKULZDXRVBZJTAE-UHFFFAOYSA-N
XLogP4.16
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-ethyl-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]-N,N-dimethylacetamide with MolForge

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Related Compounds

1-[(1-methylpyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
CID 24791640
1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide
CID 24792955
13-(4-Methyl-1,3-thiazol-2-yl)-15-pyridazin-3-yl-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290851
13-(4-Methyl-1,3-thiazol-2-yl)-15-pyridazin-4-yl-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290852
15-(1-Methylpyrazol-3-yl)-13-(4-methyl-1,3-thiazol-2-yl)-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290875
1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide
CID 24790771
1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide
CID 24817631
1-[(1-isopropylpyrazol-4-yl)methyl]-N-(3-thiazol-4-ylphenyl)isonipecotamide
CID 24792010
N-[4-(4-methyl-1,3-thiazol-2-yl)-1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 14426403
N-(2-fluorophenyl)-N-[4-(4-methyl-1,3-thiazol-2-yl)-1-(2-pyrazol-1-ylethyl)piperidin-4-yl]propanamide
CID 14426405
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
CID 24790848
2-(2-benzyl-1,3-thiazol-4-yl)-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 31974404

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-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]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-ethyl-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]-N,N-dimethylacetamide (CID 58256585) is 2-[3-ethyl-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]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-ethyl-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]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-ethyl-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]-N,N-dimethylacetamide is CCCc1ccc(-c2nn(CC)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1.
What is the InChIKey of 2-[3-ethyl-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]-N,N-dimethylacetamide?
The InChIKey is KULZDXRVBZJTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-5-8-16-12-11-15(14-24-16)21-17-9-7-10-18-23(22(17)28(6-2)26-21)30-19(25-18)13-20(29)27(3)4/h11-12,14H,5-10,13H2,1-4H3.
What are the key properties of 2-[3-ethyl-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]-N,N-dimethylacetamide?
2-[3-ethyl-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]-N,N-dimethylacetamide has a molecular weight of 423.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-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]-N,N-dimethylacetamide is sourced from PubChem (CID 58256585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).