1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

C24H28N6O2S2 — CID 43059116

IUPAC1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESC=CCn1c(Cc2csc(NC(=O)C3CC(=O)N(c4ccc(CCCC)cc4)C3)n2)n[nH]c1=S
InChIInChI=1S/C24H28N6O2S2/c1-3-5-6-16-7-9-19(10-8-16)30-14-17(12-21(30)31)22(32)26-23-25-18(15-34-23)13-20-27-28-24(33)29(20)11-4-2/h4,7-10,15,17H,2-3,5-6,11-14H2,1H3,(H,28,33)(H,25,26,32)
InChIKeyMASPBAZMWWMEGU-UHFFFAOYSA-N
MW496.66 g/mol
LogP4.51
Rot. Bonds10

About 1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 43059116) has the molecular formula C24H28N6O2S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID43059116
Molecular FormulaC24H28N6O2S2
Molecular Weight496.66 g/mol
Exact Mass496.17
IUPAC Name1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESC=CCn1c(Cc2csc(NC(=O)C3CC(=O)N(c4ccc(CCCC)cc4)C3)n2)n[nH]c1=S
InChIInChI=1S/C24H28N6O2S2/c1-3-5-6-16-7-9-19(10-8-16)30-14-17(12-21(30)31)22(32)26-23-25-18(15-34-23)13-20-27-28-24(33)29(20)11-4-2/h4,7-10,15,17H,2-3,5-6,11-14H2,1H3,(H,28,33)(H,25,26,32)
InChIKeyMASPBAZMWWMEGU-UHFFFAOYSA-N
XLogP4.51
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24683370
1-(4-butylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47160631
2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24683310
N-(4-butylphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3107620
1-(4-butylphenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide
CID 46581289
1-(4-butylphenyl)-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 23905377
(2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 32960323
ethyl N-[3-[[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
CID 33331373
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24683362
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 24683418
2-(3-chlorophenyl)-5-methyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 24683287
(3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 30135085

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 43059116) is 1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is C=CCn1c(Cc2csc(NC(=O)C3CC(=O)N(c4ccc(CCCC)cc4)C3)n2)n[nH]c1=S.
What is the InChIKey of 1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is MASPBAZMWWMEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S2/c1-3-5-6-16-7-9-19(10-8-16)30-14-17(12-21(30)31)22(32)26-23-25-18(15-34-23)13-20-27-28-24(33)29(20)11-4-2/h4,7-10,15,17H,2-3,5-6,11-14H2,1H3,(H,28,33)(H,25,26,32).
What are the key properties of 1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 43059116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).