N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide

C20H25N5O3S — CID 56576280

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C20H25N5O3S/c1-2-28-16-8-4-3-6-14(16)19(27)24-11-5-7-15(24)18(26)21-12-17-22-23-20(29)25(17)13-9-10-13/h3-4,6,8,13,15H,2,5,7,9-12H2,1H3,(H,21,26)(H,23,29)
InChIKeyXEVDLKKMXXMENO-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.60
Rot. Bonds7

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide (PubChem CID 56576280) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
PubChem CID56576280
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C20H25N5O3S/c1-2-28-16-8-4-3-6-14(16)19(27)24-11-5-7-15(24)18(26)21-12-17-22-23-20(29)25(17)13-9-10-13/h3-4,6,8,13,15H,2,5,7,9-12H2,1H3,(H,21,26)(H,23,29)
InChIKeyXEVDLKKMXXMENO-UHFFFAOYSA-N
XLogP2.60
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 56537624
1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 136576678
1-(2-ethoxybenzoyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)pyrrolidine-2-carboxamide
CID 138998505
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
(2R)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
CID 51953533
1-(2-ethoxybenzoyl)-N-[2-[ethyl(methyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 60592901
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
CID 60604811
1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
CID 56508627
1-(2-ethoxybenzoyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 56555905
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide
CID 56537982
(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 56578436
(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide
CID 99697012

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide (CID 56576280) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide is CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is XEVDLKKMXXMENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-2-28-16-8-4-3-6-14(16)19(27)24-11-5-7-15(24)18(26)21-12-17-22-23-20(29)25(17)13-9-10-13/h3-4,6,8,13,15H,2,5,7,9-12H2,1H3,(H,21,26)(H,23,29).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56576280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).