N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H36N6OS — CID 42892417

IUPACN-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(c1nnc(SCC(=O)NCCCN(C)c2ccccc2)n1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C27H36N6OS/c1-22(32-19-10-5-11-20-32)26-29-30-27(33(26)24-15-8-4-9-16-24)35-21-25(34)28-17-12-18-31(2)23-13-6-3-7-14-23/h3-4,6-9,13-16,22H,5,10-12,17-21H2,1-2H3,(H,28,34)
InChIKeyZZHFDXYECXVSAW-UHFFFAOYSA-N
MW492.69 g/mol
LogP4.55
Rot. Bonds11

About N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42892417) has the molecular formula C27H36N6OS and a molecular weight of 492.69 g/mol. Its IUPAC name is N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42892417
Molecular FormulaC27H36N6OS
Molecular Weight492.69 g/mol
Exact Mass492.27
IUPAC NameN-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(c1nnc(SCC(=O)NCCCN(C)c2ccccc2)n1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C27H36N6OS/c1-22(32-19-10-5-11-20-32)26-29-30-27(33(26)24-15-8-4-9-16-24)35-21-25(34)28-17-12-18-31(2)23-13-6-3-7-14-23/h3-4,6-9,13-16,22H,5,10-12,17-21H2,1-2H3,(H,28,34)
InChIKeyZZHFDXYECXVSAW-UHFFFAOYSA-N
XLogP4.55
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25394067
2-(2-chlorophenyl)sulfanyl-N-[3-(N-methylanilino)propyl]acetamide
CID 26554097
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 41269841
N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7488607
N-[3-(N-methylanilino)propyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 34273704
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41083926
N-(3-bromophenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512009
N-(3-methoxypropyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33017166
N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide
CID 40862877
1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 40520965
2-(4-acetamidophenyl)sulfanyl-N-[3-(N-methylanilino)propyl]acetamide
CID 40689481

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42892417) is N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(c1nnc(SCC(=O)NCCCN(C)c2ccccc2)n1-c1ccccc1)N1CCCCC1.
What is the InChIKey of N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZZHFDXYECXVSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6OS/c1-22(32-19-10-5-11-20-32)26-29-30-27(33(26)24-15-8-4-9-16-24)35-21-25(34)28-17-12-18-31(2)23-13-6-3-7-14-23/h3-4,6-9,13-16,22H,5,10-12,17-21H2,1-2H3,(H,28,34).
What are the key properties of N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 492.69 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42892417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).