2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide

C24H34N6OS — CID 122668217

IUPAC2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide
SMILESCc1ccc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)CC#N)s1
InChIInChI=1S/C24H34N6OS/c1-15(2)24-28-27-17(4)30(24)20-13-18-6-7-19(14-20)29(18)12-10-21(26-23(31)9-11-25)22-8-5-16(3)32-22/h5,8,15,18-21H,6-7,9-10,12-14H2,1-4H3,(H,26,31)/t18-,19+,20?,21-/m0/s1
InChIKeyPQGFHNMYQILCBU-JKWVGCSGSA-N
MW454.64 g/mol
LogP4.41
Rot. Bonds8

About 2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide

2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide (PubChem CID 122668217) has the molecular formula C24H34N6OS and a molecular weight of 454.64 g/mol. Its IUPAC name is 2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide
PubChem CID122668217
Molecular FormulaC24H34N6OS
Molecular Weight454.64 g/mol
Exact Mass454.25
IUPAC Name2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide
SMILESCc1ccc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)CC#N)s1
InChIInChI=1S/C24H34N6OS/c1-15(2)24-28-27-17(4)30(24)20-13-18-6-7-19(14-20)29(18)12-10-21(26-23(31)9-11-25)22-8-5-16(3)32-22/h5,8,15,18-21H,6-7,9-10,12-14H2,1-4H3,(H,26,31)/t18-,19+,20?,21-/m0/s1
InChIKeyPQGFHNMYQILCBU-JKWVGCSGSA-N
XLogP4.41
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide?
The IUPAC name of 2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide (CID 122668217) is 2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide.
What is the SMILES notation for 2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide?
The canonical SMILES for 2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide is Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)CC#N)s1.
What is the InChIKey of 2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide?
The InChIKey is PQGFHNMYQILCBU-JKWVGCSGSA-N. The full InChI is InChI=1S/C24H34N6OS/c1-15(2)24-28-27-17(4)30(24)20-13-18-6-7-19(14-20)29(18)12-10-21(26-23(31)9-11-25)22-8-5-16(3)32-22/h5,8,15,18-21H,6-7,9-10,12-14H2,1-4H3,(H,26,31)/t18-,19+,20?,21-/m0/s1.
What are the key properties of 2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide?
2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide has a molecular weight of 454.64 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide is sourced from PubChem (CID 122668217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).