N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide

C25H29N5OS — CID 23603039

IUPACN-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
SMILESCSc1ccc(CCNC(=O)CCc2c(C)nc3c4c(C)cc(C)nc4nn3c2C)cc1
InChIInChI=1S/C25H29N5OS/c1-15-14-16(2)27-24-23(15)25-28-17(3)21(18(4)30(25)29-24)10-11-22(31)26-13-12-19-6-8-20(32-5)9-7-19/h6-9,14H,10-13H2,1-5H3,(H,26,31)
InChIKeyUYPWIXLOOZDXOK-UHFFFAOYSA-N
MW447.61 g/mol
LogP4.52
Rot. Bonds7

About N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide

N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide (PubChem CID 23603039) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
PubChem CID23603039
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC NameN-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
SMILESCSc1ccc(CCNC(=O)CCc2c(C)nc3c4c(C)cc(C)nc4nn3c2C)cc1
InChIInChI=1S/C25H29N5OS/c1-15-14-16(2)27-24-23(15)25-28-17(3)21(18(4)30(25)29-24)10-11-22(31)26-13-12-19-6-8-20(32-5)9-7-19/h6-9,14H,10-13H2,1-5H3,(H,26,31)
InChIKeyUYPWIXLOOZDXOK-UHFFFAOYSA-N
XLogP4.52
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
The IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide (CID 23603039) is N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide.
What is the SMILES notation for N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
The canonical SMILES for N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide is CSc1ccc(CCNC(=O)CCc2c(C)nc3c4c(C)cc(C)nc4nn3c2C)cc1.
What is the InChIKey of N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
The InChIKey is UYPWIXLOOZDXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-15-14-16(2)27-24-23(15)25-28-17(3)21(18(4)30(25)29-24)10-11-22(31)26-13-12-19-6-8-20(32-5)9-7-19/h6-9,14H,10-13H2,1-5H3,(H,26,31).
What are the key properties of N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide has a molecular weight of 447.61 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfanylphenyl)ethyl]-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide is sourced from PubChem (CID 23603039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).