2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C19H24N6O3S2 — CID 2147271

IUPAC2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(Cc3csc(N)n3)n2C)cc1OC
InChIInChI=1S/C19H24N6O3S2/c1-25-16(9-13-10-29-18(20)22-13)23-24-19(25)30-11-17(26)21-7-6-12-4-5-14(27-2)15(8-12)28-3/h4-5,8,10H,6-7,9,11H2,1-3H3,(H2,20,22)(H,21,26)
InChIKeyQHMDSVIPMIAQSS-UHFFFAOYSA-N
MW448.57 g/mol
LogP1.91
Rot. Bonds10

About 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 2147271) has the molecular formula C19H24N6O3S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID2147271
Molecular FormulaC19H24N6O3S2
Molecular Weight448.57 g/mol
Exact Mass448.14
IUPAC Name2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(Cc3csc(N)n3)n2C)cc1OC
InChIInChI=1S/C19H24N6O3S2/c1-25-16(9-13-10-29-18(20)22-13)23-24-19(25)30-11-17(26)21-7-6-12-4-5-14(27-2)15(8-12)28-3/h4-5,8,10H,6-7,9,11H2,1-3H3,(H2,20,22)(H,21,26)
InChIKeyQHMDSVIPMIAQSS-UHFFFAOYSA-N
XLogP1.91
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 2147271) is 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc(Cc3csc(N)n3)n2C)cc1OC.
What is the InChIKey of 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is QHMDSVIPMIAQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S2/c1-25-16(9-13-10-29-18(20)22-13)23-24-19(25)30-11-17(26)21-7-6-12-4-5-14(27-2)15(8-12)28-3/h4-5,8,10H,6-7,9,11H2,1-3H3,(H2,20,22)(H,21,26).
What are the key properties of 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 448.57 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 2147271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).