3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

C16H18F2N4O3S — CID 89048428

IUPAC3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCOC1CN(c2ncc(C=O)s2)CCC1NC(=O)c1[nH]c(C)c(F)c1F
InChIInChI=1S/C16H18F2N4O3S/c1-8-12(17)13(18)14(20-8)15(24)21-10-3-4-22(6-11(10)25-2)16-19-5-9(7-23)26-16/h5,7,10-11,20H,3-4,6H2,1-2H3,(H,21,24)
InChIKeyDTQUTMDAJOBPFA-UHFFFAOYSA-N
MW384.41 g/mol
LogP1.89
Rot. Bonds5

About 3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 89048428) has the molecular formula C16H18F2N4O3S and a molecular weight of 384.41 g/mol. Its IUPAC name is 3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID89048428
Molecular FormulaC16H18F2N4O3S
Molecular Weight384.41 g/mol
Exact Mass384.11
IUPAC Name3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCOC1CN(c2ncc(C=O)s2)CCC1NC(=O)c1[nH]c(C)c(F)c1F
InChIInChI=1S/C16H18F2N4O3S/c1-8-12(17)13(18)14(20-8)15(24)21-10-3-4-22(6-11(10)25-2)16-19-5-9(7-23)26-16/h5,7,10-11,20H,3-4,6H2,1-2H3,(H,21,24)
InChIKeyDTQUTMDAJOBPFA-UHFFFAOYSA-N
XLogP1.89
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (CID 89048428) is 3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is COC1CN(c2ncc(C=O)s2)CCC1NC(=O)c1[nH]c(C)c(F)c1F.
What is the InChIKey of 3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is DTQUTMDAJOBPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O3S/c1-8-12(17)13(18)14(20-8)15(24)21-10-3-4-22(6-11(10)25-2)16-19-5-9(7-23)26-16/h5,7,10-11,20H,3-4,6H2,1-2H3,(H,21,24).
What are the key properties of 3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 384.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[1-(5-formyl-1,3-thiazol-2-yl)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 89048428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).