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

C18H17N5OS — CID 25093453

IUPAC2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide
SMILESCNc1nc2cc(-c3cccc(CC(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C18H17N5OS/c1-10-9-21-17-16(20-2)22-13-8-14(25-18(13)23(10)17)12-5-3-4-11(6-12)7-15(19)24/h3-6,8-9H,7H2,1-2H3,(H2,19,24)(H,20,22)
InChIKeyYFSYLICIZSSYBB-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.99
Rot. Bonds4

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

2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide (PubChem CID 25093453) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide
PubChem CID25093453
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide
SMILESCNc1nc2cc(-c3cccc(CC(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C18H17N5OS/c1-10-9-21-17-16(20-2)22-13-8-14(25-18(13)23(10)17)12-5-3-4-11(6-12)7-15(19)24/h3-6,8-9H,7H2,1-2H3,(H2,19,24)(H,20,22)
InChIKeyYFSYLICIZSSYBB-UHFFFAOYSA-N
XLogP2.99
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide?
The IUPAC name of 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide (CID 25093453) is 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide?
The canonical SMILES for 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide is CNc1nc2cc(-c3cccc(CC(N)=O)c3)sc2n2c(C)cnc12.
What is the InChIKey of 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide?
The InChIKey is YFSYLICIZSSYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-10-9-21-17-16(20-2)22-13-8-14(25-18(13)23(10)17)12-5-3-4-11(6-12)7-15(19)24/h3-6,8-9H,7H2,1-2H3,(H2,19,24)(H,20,22).
What are the key properties of 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide?
2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide has a molecular weight of 351.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]acetamide is sourced from PubChem (CID 25093453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).