11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide

C28H33N3OS — CID 118712274

IUPAC11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)NC3C(C)(C)C4CC[C@@]3(C)C4)c3c2-c2c(C)csc2C3)cc1
InChIInChI=1S/C28H33N3OS/c1-16-6-8-18(9-7-16)14-31-24-20(12-21-22(24)17(2)15-33-21)23(30-31)25(32)29-26-27(3,4)19-10-11-28(26,5)13-19/h6-9,15,19,26H,10-14H2,1-5H3,(H,29,32)/t19?,26?,28-/m0/s1
InChIKeyGVLXLJVMLUUFMS-LBDPGJCZSA-N
MW459.66 g/mol
LogP6.13
Rot. Bonds4

About 11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide

11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide (PubChem CID 118712274) has the molecular formula C28H33N3OS and a molecular weight of 459.66 g/mol. Its IUPAC name is 11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide.

Molecular Properties

Compound Name11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
PubChem CID118712274
Molecular FormulaC28H33N3OS
Molecular Weight459.66 g/mol
Exact Mass459.23
IUPAC Name11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)NC3C(C)(C)C4CC[C@@]3(C)C4)c3c2-c2c(C)csc2C3)cc1
InChIInChI=1S/C28H33N3OS/c1-16-6-8-18(9-7-16)14-31-24-20(12-21-22(24)17(2)15-33-21)23(30-31)25(32)29-26-27(3,4)19-10-11-28(26,5)13-19/h6-9,15,19,26H,10-14H2,1-5H3,(H,29,32)/t19?,26?,28-/m0/s1
InChIKeyGVLXLJVMLUUFMS-LBDPGJCZSA-N
XLogP6.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The IUPAC name of 11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide (CID 118712274) is 11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide.
What is the SMILES notation for 11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The canonical SMILES for 11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide is Cc1ccc(Cn2nc(C(=O)NC3C(C)(C)C4CC[C@@]3(C)C4)c3c2-c2c(C)csc2C3)cc1.
What is the InChIKey of 11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The InChIKey is GVLXLJVMLUUFMS-LBDPGJCZSA-N. The full InChI is InChI=1S/C28H33N3OS/c1-16-6-8-18(9-7-16)14-31-24-20(12-21-22(24)17(2)15-33-21)23(30-31)25(32)29-26-27(3,4)19-10-11-28(26,5)13-19/h6-9,15,19,26H,10-14H2,1-5H3,(H,29,32)/t19?,26?,28-/m0/s1.
What are the key properties of 11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide has a molecular weight of 459.66 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-3-[(4-methylphenyl)methyl]-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide is sourced from PubChem (CID 118712274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).