1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide

C21H23N5O3S — CID 56581797

IUPAC1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCn1c(CCNC(=O)C2CCCN2C(=O)c2ccc3ccccc3c2O)n[nH]c1=S
InChIInChI=1S/C21H23N5O3S/c1-25-17(23-24-21(25)30)10-11-22-19(28)16-7-4-12-26(16)20(29)15-9-8-13-5-2-3-6-14(13)18(15)27/h2-3,5-6,8-9,16,27H,4,7,10-12H2,1H3,(H,22,28)(H,24,30)
InChIKeyFMGYHOWGCOAJCN-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.30
Rot. Bonds5

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

1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 56581797) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID56581797
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCn1c(CCNC(=O)C2CCCN2C(=O)c2ccc3ccccc3c2O)n[nH]c1=S
InChIInChI=1S/C21H23N5O3S/c1-25-17(23-24-21(25)30)10-11-22-19(28)16-7-4-12-26(16)20(29)15-9-8-13-5-2-3-6-14(13)18(15)27/h2-3,5-6,8-9,16,27H,4,7,10-12H2,1H3,(H,22,28)(H,24,30)
InChIKeyFMGYHOWGCOAJCN-UHFFFAOYSA-N
XLogP2.30
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-hydroxy-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide
CID 87749033
(2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide
CID 97024105
1-(1-hydroxynaphthalene-2-carbonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 136529072
1-(1-hydroxynaphthalene-2-carbonyl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
CID 56555754
1-(1-hydroxynaphthalene-2-carbonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 56561278
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
CID 56576280
(2R)-N-(3-ethynylphenyl)-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide
CID 52515302
[2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
CID 80678334
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 102556746
(1-hydroxynaphthalen-2-yl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 111696077
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 56537624
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 102556748

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide (CID 56581797) is 1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide is Cn1c(CCNC(=O)C2CCCN2C(=O)c2ccc3ccccc3c2O)n[nH]c1=S.
What is the InChIKey of 1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is FMGYHOWGCOAJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-25-17(23-24-21(25)30)10-11-22-19(28)16-7-4-12-26(16)20(29)15-9-8-13-5-2-3-6-14(13)18(15)27/h2-3,5-6,8-9,16,27H,4,7,10-12H2,1H3,(H,22,28)(H,24,30).
What are the key properties of 1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide?
1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56581797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).