N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C22H27N5O2S2 — CID 134056996

IUPACN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCOc1cccc(C(CNC(=O)CCn2c(-c3cccs3)n[nH]c2=S)N2CCCC2)c1
InChIInChI=1S/C22H27N5O2S2/c1-29-17-7-4-6-16(14-17)18(26-10-2-3-11-26)15-23-20(28)9-12-27-21(24-25-22(27)30)19-8-5-13-31-19/h4-8,13-14,18H,2-3,9-12,15H2,1H3,(H,23,28)(H,25,30)
InChIKeyUWIYHBAJXOVVMR-UHFFFAOYSA-N
MW457.63 g/mol
LogP4.02
Rot. Bonds9

About N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 134056996) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID134056996
Molecular FormulaC22H27N5O2S2
Molecular Weight457.63 g/mol
Exact Mass457.16
IUPAC NameN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCOc1cccc(C(CNC(=O)CCn2c(-c3cccs3)n[nH]c2=S)N2CCCC2)c1
InChIInChI=1S/C22H27N5O2S2/c1-29-17-7-4-6-16(14-17)18(26-10-2-3-11-26)15-23-20(28)9-12-27-21(24-25-22(27)30)19-8-5-13-31-19/h4-8,13-14,18H,2-3,9-12,15H2,1H3,(H,23,28)(H,25,30)
InChIKeyUWIYHBAJXOVVMR-UHFFFAOYSA-N
XLogP4.02
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 134056996) is N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is COc1cccc(C(CNC(=O)CCn2c(-c3cccs3)n[nH]c2=S)N2CCCC2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is UWIYHBAJXOVVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-29-17-7-4-6-16(14-17)18(26-10-2-3-11-26)15-23-20(28)9-12-27-21(24-25-22(27)30)19-8-5-13-31-19/h4-8,13-14,18H,2-3,9-12,15H2,1H3,(H,23,28)(H,25,30).
What are the key properties of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 457.63 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 134056996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).