2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

C16H17N3OS2 — CID 86852414

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
SMILESCc1nc(CN(C)C(=O)CSCc2ccc(C#N)cc2)cs1
InChIInChI=1S/C16H17N3OS2/c1-12-18-15(10-22-12)8-19(2)16(20)11-21-9-14-5-3-13(7-17)4-6-14/h3-6,10H,8-9,11H2,1-2H3
InChIKeyGNQLVAHZNZUSOX-UHFFFAOYSA-N
MW331.47 g/mol
LogP3.21
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide (PubChem CID 86852414) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
PubChem CID86852414
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
SMILESCc1nc(CN(C)C(=O)CSCc2ccc(C#N)cc2)cs1
InChIInChI=1S/C16H17N3OS2/c1-12-18-15(10-22-12)8-19(2)16(20)11-21-9-14-5-3-13(7-17)4-6-14/h3-6,10H,8-9,11H2,1-2H3
InChIKeyGNQLVAHZNZUSOX-UHFFFAOYSA-N
XLogP3.21
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide (CID 86852414) is 2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide is Cc1nc(CN(C)C(=O)CSCc2ccc(C#N)cc2)cs1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide?
The InChIKey is GNQLVAHZNZUSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-12-18-15(10-22-12)8-19(2)16(20)11-21-9-14-5-3-13(7-17)4-6-14/h3-6,10H,8-9,11H2,1-2H3.
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide has a molecular weight of 331.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide is sourced from PubChem (CID 86852414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).