N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H32N6O2S — CID 24580352

IUPACN-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1cccnc1)C1CCCCC1
InChIInChI=1S/C23H32N6O2S/c1-27(18-9-4-2-5-10-18)22(31)17-32-23-26-25-20(29(23)19-11-8-13-24-15-19)16-28-14-7-3-6-12-21(28)30/h8,11,13,15,18H,2-7,9-10,12,14,16-17H2,1H3
InChIKeyDFVGHDFGIDYXKY-UHFFFAOYSA-N
MW456.62 g/mol
LogP3.45
Rot. Bonds7

About N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24580352) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24580352
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC NameN-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1cccnc1)C1CCCCC1
InChIInChI=1S/C23H32N6O2S/c1-27(18-9-4-2-5-10-18)22(31)17-32-23-26-25-20(29(23)19-11-8-13-24-15-19)16-28-14-7-3-6-12-21(28)30/h8,11,13,15,18H,2-7,9-10,12,14,16-17H2,1H3
InChIKeyDFVGHDFGIDYXKY-UHFFFAOYSA-N
XLogP3.45
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24580352) is N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CN(C(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1cccnc1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DFVGHDFGIDYXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-27(18-9-4-2-5-10-18)22(31)17-32-23-26-25-20(29(23)19-11-8-13-24-15-19)16-28-14-7-3-6-12-21(28)30/h8,11,13,15,18H,2-7,9-10,12,14,16-17H2,1H3.
What are the key properties of N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 456.62 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24580352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).