4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide

C17H20F3N5O2S — CID 141247240

IUPAC4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2CCN(CCCC(F)(F)F)C2=O)sc1C(=O)NCc1cc[nH]c1
InChIInChI=1S/C17H20F3N5O2S/c1-11-13(14(26)22-10-12-3-5-21-9-12)28-15(23-11)25-8-7-24(16(25)27)6-2-4-17(18,19)20/h3,5,9,21H,2,4,6-8,10H2,1H3,(H,22,26)
InChIKeyLQNDFIVLRZTJQA-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.29
Rot. Bonds7

About 4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide

4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 141247240) has the molecular formula C17H20F3N5O2S and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID141247240
Molecular FormulaC17H20F3N5O2S
Molecular Weight415.44 g/mol
Exact Mass415.13
IUPAC Name4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2CCN(CCCC(F)(F)F)C2=O)sc1C(=O)NCc1cc[nH]c1
InChIInChI=1S/C17H20F3N5O2S/c1-11-13(14(26)22-10-12-3-5-21-9-12)28-15(23-11)25-8-7-24(16(25)27)6-2-4-17(18,19)20/h3,5,9,21H,2,4,6-8,10H2,1H3,(H,22,26)
InChIKeyLQNDFIVLRZTJQA-UHFFFAOYSA-N
XLogP3.29
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide (CID 141247240) is 4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide is Cc1nc(N2CCN(CCCC(F)(F)F)C2=O)sc1C(=O)NCc1cc[nH]c1.
What is the InChIKey of 4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is LQNDFIVLRZTJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2S/c1-11-13(14(26)22-10-12-3-5-21-9-12)28-15(23-11)25-8-7-24(16(25)27)6-2-4-17(18,19)20/h3,5,9,21H,2,4,6-8,10H2,1H3,(H,22,26).
What are the key properties of 4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide?
4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-oxo-3-(4,4,4-trifluorobutyl)imidazolidin-1-yl]-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 141247240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).