3-[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]propanamide

C19H19N5OS — CID 25093455

IUPAC3-[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]propanamide
SMILESCNc1nc2cc(-c3cccc(CCC(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C19H19N5OS/c1-11-10-22-18-17(21-2)23-14-9-15(26-19(14)24(11)18)13-5-3-4-12(8-13)6-7-16(20)25/h3-5,8-10H,6-7H2,1-2H3,(H2,20,25)(H,21,23)
InChIKeyAQXZEWPECUIPFQ-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.38
Rot. Bonds5

About 3-[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]propanamide

3-[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]propanamide (PubChem CID 25093455) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-[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]propanamide.

Molecular Properties

Compound Name3-[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]propanamide
PubChem CID25093455
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name3-[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]propanamide
SMILESCNc1nc2cc(-c3cccc(CCC(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C19H19N5OS/c1-11-10-22-18-17(21-2)23-14-9-15(26-19(14)24(11)18)13-5-3-4-12(8-13)6-7-16(20)25/h3-5,8-10H,6-7H2,1-2H3,(H2,20,25)(H,21,23)
InChIKeyAQXZEWPECUIPFQ-UHFFFAOYSA-N
XLogP3.38
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]propanamide?
The IUPAC name of 3-[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]propanamide (CID 25093455) is 3-[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]propanamide.
What is the SMILES notation for 3-[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]propanamide?
The canonical SMILES for 3-[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]propanamide is CNc1nc2cc(-c3cccc(CCC(N)=O)c3)sc2n2c(C)cnc12.
What is the InChIKey of 3-[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]propanamide?
The InChIKey is AQXZEWPECUIPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-11-10-22-18-17(21-2)23-14-9-15(26-19(14)24(11)18)13-5-3-4-12(8-13)6-7-16(20)25/h3-5,8-10H,6-7H2,1-2H3,(H2,20,25)(H,21,23).
What are the key properties of 3-[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]propanamide?
3-[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]propanamide has a molecular weight of 365.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]propanamide is sourced from PubChem (CID 25093455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).