N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide

C26H26N4OS3 — CID 2015981

IUPACN-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
SMILESCSc1nc(SCC(=O)NC(c2ccccc2)c2ccccc2)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C26H26N4OS3/c1-30-14-13-19-20(15-30)34-25-22(19)24(28-26(29-25)32-2)33-16-21(31)27-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,23H,13-16H2,1-2H3,(H,27,31)
InChIKeyKQHIUYKDOFHJTK-UHFFFAOYSA-N
MW506.72 g/mol
LogP5.40
Rot. Bonds7

About N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide

N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide (PubChem CID 2015981) has the molecular formula C26H26N4OS3 and a molecular weight of 506.72 g/mol. Its IUPAC name is N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
PubChem CID2015981
Molecular FormulaC26H26N4OS3
Molecular Weight506.72 g/mol
Exact Mass506.13
IUPAC NameN-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
SMILESCSc1nc(SCC(=O)NC(c2ccccc2)c2ccccc2)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C26H26N4OS3/c1-30-14-13-19-20(15-30)34-25-22(19)24(28-26(29-25)32-2)33-16-21(31)27-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,23H,13-16H2,1-2H3,(H,27,31)
InChIKeyKQHIUYKDOFHJTK-UHFFFAOYSA-N
XLogP5.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
The IUPAC name of N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide (CID 2015981) is N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide is CSc1nc(SCC(=O)NC(c2ccccc2)c2ccccc2)c2c3c(sc2n1)CN(C)CC3.
What is the InChIKey of N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
The InChIKey is KQHIUYKDOFHJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS3/c1-30-14-13-19-20(15-30)34-25-22(19)24(28-26(29-25)32-2)33-16-21(31)27-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,23H,13-16H2,1-2H3,(H,27,31).
What are the key properties of N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide has a molecular weight of 506.72 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2015981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).