N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C18H16F2N4OS2 — CID 112822162

IUPACN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)C1CCCN1c1nccs1
InChIInChI=1S/C18H16F2N4OS2/c19-13-4-3-11(9-14(13)20)8-12-10-22-17(27-12)23-16(25)15-2-1-6-24(15)18-21-5-7-26-18/h3-5,7,9-10,15H,1-2,6,8H2,(H,22,23,25)
InChIKeyOJQQIPKEGJNHQI-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.08
Rot. Bonds5

About N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 112822162) has the molecular formula C18H16F2N4OS2 and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID112822162
Molecular FormulaC18H16F2N4OS2
Molecular Weight406.48 g/mol
Exact Mass406.07
IUPAC NameN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)C1CCCN1c1nccs1
InChIInChI=1S/C18H16F2N4OS2/c19-13-4-3-11(9-14(13)20)8-12-10-22-17(27-12)23-16(25)15-2-1-6-24(15)18-21-5-7-26-18/h3-5,7,9-10,15H,1-2,6,8H2,(H,22,23,25)
InChIKeyOJQQIPKEGJNHQI-UHFFFAOYSA-N
XLogP4.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 112822162) is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)C1CCCN1c1nccs1.
What is the InChIKey of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is OJQQIPKEGJNHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4OS2/c19-13-4-3-11(9-14(13)20)8-12-10-22-17(27-12)23-16(25)15-2-1-6-24(15)18-21-5-7-26-18/h3-5,7,9-10,15H,1-2,6,8H2,(H,22,23,25).
What are the key properties of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 406.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 112822162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).