N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H21N5OS2 — CID 649137

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C
InChIInChI=1S/C16H21N5OS2/c1-6-21-14(9(2)3)19-20-16(21)23-8-13(22)18-15-12(7-17)10(4)11(5)24-15/h9H,6,8H2,1-5H3,(H,18,22)
InChIKeyNQKREUUKIGFGKF-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.70
Rot. Bonds6

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 649137) has the molecular formula C16H21N5OS2 and a molecular weight of 363.51 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID649137
Molecular FormulaC16H21N5OS2
Molecular Weight363.51 g/mol
Exact Mass363.12
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C
InChIInChI=1S/C16H21N5OS2/c1-6-21-14(9(2)3)19-20-16(21)23-8-13(22)18-15-12(7-17)10(4)11(5)24-15/h9H,6,8H2,1-5H3,(H,18,22)
InChIKeyNQKREUUKIGFGKF-UHFFFAOYSA-N
XLogP3.70
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 649137) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NQKREUUKIGFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS2/c1-6-21-14(9(2)3)19-20-16(21)23-8-13(22)18-15-12(7-17)10(4)11(5)24-15/h9H,6,8H2,1-5H3,(H,18,22).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 363.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 649137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).