N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H34N6OS — CID 16571494

IUPACN-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C27H34N6OS/c1-21-18-22(12-13-24(21)32-16-8-9-17-32)28-26(34)20-35-27-30-29-25(19-31-14-6-3-7-15-31)33(27)23-10-4-2-5-11-23/h2,4-5,10-13,18H,3,6-9,14-17,19-20H2,1H3,(H,28,34)
InChIKeyNCOZUUPGDDHVQP-UHFFFAOYSA-N
MW490.68 g/mol
LogP4.89
Rot. Bonds8

About N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16571494) has the molecular formula C27H34N6OS and a molecular weight of 490.68 g/mol. Its IUPAC name is N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16571494
Molecular FormulaC27H34N6OS
Molecular Weight490.68 g/mol
Exact Mass490.25
IUPAC NameN-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C27H34N6OS/c1-21-18-22(12-13-24(21)32-16-8-9-17-32)28-26(34)20-35-27-30-29-25(19-31-14-6-3-7-15-31)33(27)23-10-4-2-5-11-23/h2,4-5,10-13,18H,3,6-9,14-17,19-20H2,1H3,(H,28,34)
InChIKeyNCOZUUPGDDHVQP-UHFFFAOYSA-N
XLogP4.89
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42979495
N-(3-fluoro-4-methylphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515566
N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112777412
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181
N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33491556
N-(4-ethylphenyl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1211198
N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46827125
N-(3,5-dichloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17432771
N-(2-methyl-4-oxopentan-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55503560
N-(2-methoxyethylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515238
N-(3-methoxypropyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33017166
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515692

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16571494) is N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2)ccc1N1CCCC1.
What is the InChIKey of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NCOZUUPGDDHVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6OS/c1-21-18-22(12-13-24(21)32-16-8-9-17-32)28-26(34)20-35-27-30-29-25(19-31-14-6-3-7-15-31)33(27)23-10-4-2-5-11-23/h2,4-5,10-13,18H,3,6-9,14-17,19-20H2,1H3,(H,28,34).
What are the key properties of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 490.68 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16571494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).