N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide

C18H22F2N2OS2 — CID 59559828

IUPACN-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
SMILESCCC(C)SC(C)c1ccccc1NC(=O)c1sc(C)nc1C(F)F
InChIInChI=1S/C18H22F2N2OS2/c1-5-10(2)24-11(3)13-8-6-7-9-14(13)22-18(23)16-15(17(19)20)21-12(4)25-16/h6-11,17H,5H2,1-4H3,(H,22,23)
InChIKeyUJWFVGJWRMZOLP-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.23
Rot. Bonds7

About N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide

N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 59559828) has the molecular formula C18H22F2N2OS2 and a molecular weight of 384.52 g/mol. Its IUPAC name is N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID59559828
Molecular FormulaC18H22F2N2OS2
Molecular Weight384.52 g/mol
Exact Mass384.11
IUPAC NameN-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
SMILESCCC(C)SC(C)c1ccccc1NC(=O)c1sc(C)nc1C(F)F
InChIInChI=1S/C18H22F2N2OS2/c1-5-10(2)24-11(3)13-8-6-7-9-14(13)22-18(23)16-15(17(19)20)21-12(4)25-16/h6-11,17H,5H2,1-4H3,(H,22,23)
InChIKeyUJWFVGJWRMZOLP-UHFFFAOYSA-N
XLogP6.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide (CID 59559828) is N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide is CCC(C)SC(C)c1ccccc1NC(=O)c1sc(C)nc1C(F)F.
What is the InChIKey of N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is UJWFVGJWRMZOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2OS2/c1-5-10(2)24-11(3)13-8-6-7-9-14(13)22-18(23)16-15(17(19)20)21-12(4)25-16/h6-11,17H,5H2,1-4H3,(H,22,23).
What are the key properties of N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide?
N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59559828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).