N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide

C22H23N5O3S — CID 152827493

IUPACN-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide
SMILESC=CCn1c(SCC(=O)Cc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1
InChIInChI=1S/C22H23N5O3S/c1-4-10-27-21(16-6-5-9-23-13-16)25-26-22(27)31-14-19(29)12-17-11-18(24-15(2)28)7-8-20(17)30-3/h4-9,11,13H,1,10,12,14H2,2-3H3,(H,24,28)
InChIKeySVJMRUWEQRHOAG-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.40
Rot. Bonds10

About N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide

N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide (PubChem CID 152827493) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide
PubChem CID152827493
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide
SMILESC=CCn1c(SCC(=O)Cc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1
InChIInChI=1S/C22H23N5O3S/c1-4-10-27-21(16-6-5-9-23-13-16)25-26-22(27)31-14-19(29)12-17-11-18(24-15(2)28)7-8-20(17)30-3/h4-9,11,13H,1,10,12,14H2,2-3H3,(H,24,28)
InChIKeySVJMRUWEQRHOAG-UHFFFAOYSA-N
XLogP3.40
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 663195
N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1304726
N-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1264549
N-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1315316
N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3604082
N-(3-chloro-4-fluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1046215
1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2537534
4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
CID 153225745
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29173039
3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 6466318
N-(4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3960106
2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6469495

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide?
The IUPAC name of N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide (CID 152827493) is N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide.
What is the SMILES notation for N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide?
The canonical SMILES for N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide is C=CCn1c(SCC(=O)Cc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1.
What is the InChIKey of N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide?
The InChIKey is SVJMRUWEQRHOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-4-10-27-21(16-6-5-9-23-13-16)25-26-22(27)31-14-19(29)12-17-11-18(24-15(2)28)7-8-20(17)30-3/h4-9,11,13H,1,10,12,14H2,2-3H3,(H,24,28).
What are the key properties of N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide?
N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide has a molecular weight of 437.53 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide is sourced from PubChem (CID 152827493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).