N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H28N6OS — CID 135932366

IUPACN-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C26H28N6OS/c33-24(28-19-12-13-31(16-19)15-18-6-2-1-3-7-18)17-34-26-30-29-25(32(26)20-10-11-20)22-14-27-23-9-5-4-8-21(22)23/h1-9,14,19-20,27H,10-13,15-17H2,(H,28,33)
InChIKeyFRYLZUJIVNPKPN-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.24
Rot. Bonds8

About N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135932366) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID135932366
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C26H28N6OS/c33-24(28-19-12-13-31(16-19)15-18-6-2-1-3-7-18)17-34-26-30-29-25(32(26)20-10-11-20)22-14-27-23-9-5-4-8-21(22)23/h1-9,14,19-20,27H,10-13,15-17H2,(H,28,33)
InChIKeyFRYLZUJIVNPKPN-UHFFFAOYSA-N
XLogP4.24
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135932366) is N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FRYLZUJIVNPKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c33-24(28-19-12-13-31(16-19)15-18-6-2-1-3-7-18)17-34-26-30-29-25(32(26)20-10-11-20)22-14-27-23-9-5-4-8-21(22)23/h1-9,14,19-20,27H,10-13,15-17H2,(H,28,33).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 472.62 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135932366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).