N-[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]ethyl]acetamide

C20H21N5OS — CID 25093449

IUPACN-[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]ethyl]acetamide
SMILESCNc1nc2cc(-c3cccc(CCNC(C)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C20H21N5OS/c1-12-11-23-19-18(21-3)24-16-10-17(27-20(16)25(12)19)15-6-4-5-14(9-15)7-8-22-13(2)26/h4-6,9-11H,7-8H2,1-3H3,(H,21,24)(H,22,26)
InChIKeyLCGRALYGJXIQKN-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.64
Rot. Bonds5

About N-[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]ethyl]acetamide

N-[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]ethyl]acetamide (PubChem CID 25093449) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[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]ethyl]acetamide.

Molecular Properties

Compound NameN-[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]ethyl]acetamide
PubChem CID25093449
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC NameN-[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]ethyl]acetamide
SMILESCNc1nc2cc(-c3cccc(CCNC(C)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C20H21N5OS/c1-12-11-23-19-18(21-3)24-16-10-17(27-20(16)25(12)19)15-6-4-5-14(9-15)7-8-22-13(2)26/h4-6,9-11H,7-8H2,1-3H3,(H,21,24)(H,22,26)
InChIKeyLCGRALYGJXIQKN-UHFFFAOYSA-N
XLogP3.64
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[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]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]ethyl]acetamide?
The IUPAC name of N-[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]ethyl]acetamide (CID 25093449) is N-[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]ethyl]acetamide.
What is the SMILES notation for N-[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]ethyl]acetamide?
The canonical SMILES for N-[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]ethyl]acetamide is CNc1nc2cc(-c3cccc(CCNC(C)=O)c3)sc2n2c(C)cnc12.
What is the InChIKey of N-[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]ethyl]acetamide?
The InChIKey is LCGRALYGJXIQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-12-11-23-19-18(21-3)24-16-10-17(27-20(16)25(12)19)15-6-4-5-14(9-15)7-8-22-13(2)26/h4-6,9-11H,7-8H2,1-3H3,(H,21,24)(H,22,26).
What are the key properties of N-[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]ethyl]acetamide?
N-[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]ethyl]acetamide has a molecular weight of 379.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]ethyl]acetamide is sourced from PubChem (CID 25093449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).