N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C19H17FN4OS2 — CID 46641697

IUPACN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCc1csc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)n1
InChIInChI=1S/C19H17FN4OS2/c1-11-9-26-19(22-11)27-10-17(25)23-18-16(8-21)12(2)13(3)24(18)15-6-4-5-14(20)7-15/h4-7,9H,10H2,1-3H3,(H,23,25)
InChIKeyQVQZNUVVQGZLEP-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.60
Rot. Bonds5

About N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 46641697) has the molecular formula C19H17FN4OS2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID46641697
Molecular FormulaC19H17FN4OS2
Molecular Weight400.50 g/mol
Exact Mass400.08
IUPAC NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCc1csc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)n1
InChIInChI=1S/C19H17FN4OS2/c1-11-9-26-19(22-11)27-10-17(25)23-18-16(8-21)12(2)13(3)24(18)15-6-4-5-14(20)7-15/h4-7,9H,10H2,1-3H3,(H,23,25)
InChIKeyQVQZNUVVQGZLEP-UHFFFAOYSA-N
XLogP4.60
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 112815760
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N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
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N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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CID 46641498
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N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24521356
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 46641537
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 24521788
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 43040518
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 33493085

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 46641697) is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is Cc1csc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)n1.
What is the InChIKey of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is QVQZNUVVQGZLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4OS2/c1-11-9-26-19(22-11)27-10-17(25)23-18-16(8-21)12(2)13(3)24(18)15-6-4-5-14(20)7-15/h4-7,9H,10H2,1-3H3,(H,23,25).
What are the key properties of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 400.50 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 46641697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).