N-[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]ethyl]formamide

C18H17N5OS — CID 25093442

IUPACN-[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]ethyl]formamide
SMILESCc1cnc2c(NCCNC=O)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C18H17N5OS/c1-12-10-21-17-16(20-8-7-19-11-24)22-14-9-15(25-18(14)23(12)17)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,19,24)(H,20,22)
InChIKeyGDQMOMYSFQEYNH-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.08
Rot. Bonds6

About N-[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]ethyl]formamide

N-[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]ethyl]formamide (PubChem CID 25093442) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is N-[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]ethyl]formamide.

Molecular Properties

Compound NameN-[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]ethyl]formamide
PubChem CID25093442
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC NameN-[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]ethyl]formamide
SMILESCc1cnc2c(NCCNC=O)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C18H17N5OS/c1-12-10-21-17-16(20-8-7-19-11-24)22-14-9-15(25-18(14)23(12)17)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,19,24)(H,20,22)
InChIKeyGDQMOMYSFQEYNH-UHFFFAOYSA-N
XLogP3.08
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[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]ethyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]ethyl]formamide?
The IUPAC name of N-[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]ethyl]formamide (CID 25093442) is N-[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]ethyl]formamide.
What is the SMILES notation for N-[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]ethyl]formamide?
The canonical SMILES for N-[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]ethyl]formamide is Cc1cnc2c(NCCNC=O)nc3cc(-c4ccccc4)sc3n12.
What is the InChIKey of N-[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]ethyl]formamide?
The InChIKey is GDQMOMYSFQEYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-12-10-21-17-16(20-8-7-19-11-24)22-14-9-15(25-18(14)23(12)17)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,19,24)(H,20,22).
What are the key properties of N-[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]ethyl]formamide?
N-[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]ethyl]formamide has a molecular weight of 351.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]ethyl]formamide is sourced from PubChem (CID 25093442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).