2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide

C17H15N5OS — CID 20823995

IUPAC2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide
SMILESCc1cnc2c(NCC(N)=O)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C17H15N5OS/c1-10-8-20-16-15(19-9-14(18)23)21-12-7-13(24-17(12)22(10)16)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,18,23)(H,19,21)
InChIKeyVMLPRFJPDNAWNI-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.82
Rot. Bonds4

About 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide

2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide (PubChem CID 20823995) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide.

Molecular Properties

Compound Name2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide
PubChem CID20823995
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide
SMILESCc1cnc2c(NCC(N)=O)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C17H15N5OS/c1-10-8-20-16-15(19-9-14(18)23)21-12-7-13(24-17(12)22(10)16)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,18,23)(H,19,21)
InChIKeyVMLPRFJPDNAWNI-UHFFFAOYSA-N
XLogP2.82
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide?
The IUPAC name of 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide (CID 20823995) is 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide.
What is the SMILES notation for 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide?
The canonical SMILES for 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide is Cc1cnc2c(NCC(N)=O)nc3cc(-c4ccccc4)sc3n12.
What is the InChIKey of 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide?
The InChIKey is VMLPRFJPDNAWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-10-8-20-16-15(19-9-14(18)23)21-12-7-13(24-17(12)22(10)16)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,18,23)(H,19,21).
What are the key properties of 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide?
2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide has a molecular weight of 337.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]acetamide is sourced from PubChem (CID 20823995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).