2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

C19H27N5OS — CID 17455387

IUPAC2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCC(C)(C)c1nc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n[nH]1
InChIInChI=1S/C19H27N5OS/c1-19(2,3)17-21-18(23-22-17)26-13-16(25)20-14-7-9-15(10-8-14)24-11-5-4-6-12-24/h7-10H,4-6,11-13H2,1-3H3,(H,20,25)(H,21,22,23)
InChIKeySBCSIYUJCIPRDN-UHFFFAOYSA-N
MW373.53 g/mol
LogP3.82
Rot. Bonds5

About 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 17455387) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID17455387
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCC(C)(C)c1nc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n[nH]1
InChIInChI=1S/C19H27N5OS/c1-19(2,3)17-21-18(23-22-17)26-13-16(25)20-14-7-9-15(10-8-14)24-11-5-4-6-12-24/h7-10H,4-6,11-13H2,1-3H3,(H,20,25)(H,21,22,23)
InChIKeySBCSIYUJCIPRDN-UHFFFAOYSA-N
XLogP3.82
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide
CID 9019463
N-[4-(azepan-1-yl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8582139
N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607597
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
CID 18266518
2-(4-methoxyphenyl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7579194
N-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 967637
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3574156
N-(4-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041781
N-benzyl-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42487465
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 50843761
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
CID 5038526
N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18140067

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (CID 17455387) is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is CC(C)(C)c1nc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n[nH]1.
What is the InChIKey of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is SBCSIYUJCIPRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-19(2,3)17-21-18(23-22-17)26-13-16(25)20-14-7-9-15(10-8-14)24-11-5-4-6-12-24/h7-10H,4-6,11-13H2,1-3H3,(H,20,25)(H,21,22,23).
What are the key properties of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 373.53 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 17455387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).