methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

C18H16F3N5OS — CID 160699252

IUPACmethane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
SMILESC.Cc1cn(-c2cc(NC(=O)c3cc4scnc4[nH]3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C17H12F3N5OS.CH4/c1-9-6-25(7-21-9)12-3-10(17(18,19)20)2-11(4-12)23-16(26)13-5-14-15(24-13)22-8-27-14;/h2-8,24H,1H3,(H,23,26);1H4
InChIKeyRQKAISOYWBIYKY-UHFFFAOYSA-N
MW407.42 g/mol
LogP5.03
Rot. Bonds3

About methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 160699252) has the molecular formula C18H16F3N5OS and a molecular weight of 407.42 g/mol. Its IUPAC name is methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Namemethane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID160699252
Molecular FormulaC18H16F3N5OS
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC Namemethane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
SMILESC.Cc1cn(-c2cc(NC(=O)c3cc4scnc4[nH]3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C17H12F3N5OS.CH4/c1-9-6-25(7-21-9)12-3-10(17(18,19)20)2-11(4-12)23-16(26)13-5-14-15(24-13)22-8-27-14;/h2-8,24H,1H3,(H,23,26);1H4
InChIKeyRQKAISOYWBIYKY-UHFFFAOYSA-N
XLogP5.03
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide (CID 160699252) is methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide is C.Cc1cn(-c2cc(NC(=O)c3cc4scnc4[nH]3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is RQKAISOYWBIYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5OS.CH4/c1-9-6-25(7-21-9)12-3-10(17(18,19)20)2-11(4-12)23-16(26)13-5-14-15(24-13)22-8-27-14;/h2-8,24H,1H3,(H,23,26);1H4.
What are the key properties of methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 407.42 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 160699252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).