N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

C23H39N5O2S — CID 95737453

IUPACN-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)C1CCCCC1
InChIInChI=1S/C23H39N5O2S/c1-18(2)28(19-10-5-3-6-11-19)21(29)17-31-23-25-24-22(26-13-7-4-8-14-26)27(23)16-20-12-9-15-30-20/h18-20H,3-17H2,1-2H3/t20-/m0/s1
InChIKeyPASYPZIGKKDBOC-FQEVSTJZSA-N
MW449.67 g/mol
LogP4.11
Rot. Bonds8

About N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 95737453) has the molecular formula C23H39N5O2S and a molecular weight of 449.67 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID95737453
Molecular FormulaC23H39N5O2S
Molecular Weight449.67 g/mol
Exact Mass449.28
IUPAC NameN-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)C1CCCCC1
InChIInChI=1S/C23H39N5O2S/c1-18(2)28(19-10-5-3-6-11-19)21(29)17-31-23-25-24-22(26-13-7-4-8-14-26)27(23)16-20-12-9-15-30-20/h18-20H,3-17H2,1-2H3/t20-/m0/s1
InChIKeyPASYPZIGKKDBOC-FQEVSTJZSA-N
XLogP4.11
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

N-cyclopropyl-N-(1-cyclopropylethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112842982
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591574
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24613734
2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 95285907
2-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 51074941
N-(1-naphthalen-1-ylethyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591620
N-(cyclohexylmethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591411
1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 42896454
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 16585592
4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 24591568
4-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
CID 94579907
N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591414

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (CID 95737453) is N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is CC(C)N(C(=O)CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is PASYPZIGKKDBOC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H39N5O2S/c1-18(2)28(19-10-5-3-6-11-19)21(29)17-31-23-25-24-22(26-13-7-4-8-14-26)27(23)16-20-12-9-15-30-20/h18-20H,3-17H2,1-2H3/t20-/m0/s1.
What are the key properties of N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 449.67 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 95737453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).