N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H25N5OS2 — CID 16607597

IUPACN-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(Cc2cccs2)n1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H25N5OS2/c27-20(15-29-21-23-19(24-25-21)14-18-6-5-13-28-18)22-16-7-9-17(10-8-16)26-11-3-1-2-4-12-26/h5-10,13H,1-4,11-12,14-15H2,(H,22,27)(H,23,24,25)
InChIKeyHMMDDUWNQJTXRM-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.57
Rot. Bonds7

About N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16607597) has the molecular formula C21H25N5OS2 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16607597
Molecular FormulaC21H25N5OS2
Molecular Weight427.60 g/mol
Exact Mass427.15
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(Cc2cccs2)n1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H25N5OS2/c27-20(15-29-21-23-19(24-25-21)14-18-6-5-13-28-18)22-16-7-9-17(10-8-16)26-11-3-1-2-4-12-26/h5-10,13H,1-4,11-12,14-15H2,(H,22,27)(H,23,24,25)
InChIKeyHMMDDUWNQJTXRM-UHFFFAOYSA-N
XLogP4.57
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16607539
N-carbamoyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607429
N-(3-methoxyphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16612763
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 17455387
N-(3-methyl-1,2-oxazol-5-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18145455
2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 16607409
2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607216
N-[4-(azepan-1-yl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8582139
N-(2-cyanophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607244
2-phenyl-N-[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetamide
CID 16607473
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607403

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16607597) is N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(Cc2cccs2)n1)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HMMDDUWNQJTXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS2/c27-20(15-29-21-23-19(24-25-21)14-18-6-5-13-28-18)22-16-7-9-17(10-8-16)26-11-3-1-2-4-12-26/h5-10,13H,1-4,11-12,14-15H2,(H,22,27)(H,23,24,25).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 427.60 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16607597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).