2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

C20H21F3N4O2S — CID 170721655

IUPAC2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
SMILESCc1nc2[nH]c(C(=O)Nc3ccccc3C(F)(F)F)c(CN3CCCOCC3)c2s1
InChIInChI=1S/C20H21F3N4O2S/c1-12-24-18-17(30-12)13(11-27-7-4-9-29-10-8-27)16(26-18)19(28)25-15-6-3-2-5-14(15)20(21,22)23/h2-3,5-6,26H,4,7-11H2,1H3,(H,25,28)
InChIKeyAQJRCZFFCDTXNL-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.43
Rot. Bonds4

About 2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 170721655) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID170721655
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
SMILESCc1nc2[nH]c(C(=O)Nc3ccccc3C(F)(F)F)c(CN3CCCOCC3)c2s1
InChIInChI=1S/C20H21F3N4O2S/c1-12-24-18-17(30-12)13(11-27-7-4-9-29-10-8-27)16(26-18)19(28)25-15-6-3-2-5-14(15)20(21,22)23/h2-3,5-6,26H,4,7-11H2,1H3,(H,25,28)
InChIKeyAQJRCZFFCDTXNL-UHFFFAOYSA-N
XLogP4.43
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of 2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide (CID 170721655) is 2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for 2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for 2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide is Cc1nc2[nH]c(C(=O)Nc3ccccc3C(F)(F)F)c(CN3CCCOCC3)c2s1.
What is the InChIKey of 2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is AQJRCZFFCDTXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-12-24-18-17(30-12)13(11-27-7-4-9-29-10-8-27)16(26-18)19(28)25-15-6-3-2-5-14(15)20(21,22)23/h2-3,5-6,26H,4,7-11H2,1H3,(H,25,28).
What are the key properties of 2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1,4-oxazepan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 170721655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).