1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide

C19H16F2N6O2S2 — CID 72713757

IUPAC1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide
SMILESCc1csc(C(C)(O)c2nnc(NC(=O)c3ccn(Cc4c(F)cccc4F)n3)s2)n1
InChIInChI=1S/C19H16F2N6O2S2/c1-10-9-30-16(22-10)19(2,29)17-24-25-18(31-17)23-15(28)14-6-7-27(26-14)8-11-12(20)4-3-5-13(11)21/h3-7,9,29H,8H2,1-2H3,(H,23,25,28)
InChIKeyPNXJILROTGRTDU-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.33
Rot. Bonds6

About 1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide

1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide (PubChem CID 72713757) has the molecular formula C19H16F2N6O2S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide
PubChem CID72713757
Molecular FormulaC19H16F2N6O2S2
Molecular Weight462.51 g/mol
Exact Mass462.07
IUPAC Name1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide
SMILESCc1csc(C(C)(O)c2nnc(NC(=O)c3ccn(Cc4c(F)cccc4F)n3)s2)n1
InChIInChI=1S/C19H16F2N6O2S2/c1-10-9-30-16(22-10)19(2,29)17-24-25-18(31-17)23-15(28)14-6-7-27(26-14)8-11-12(20)4-3-5-13(11)21/h3-7,9,29H,8H2,1-2H3,(H,23,25,28)
InChIKeyPNXJILROTGRTDU-UHFFFAOYSA-N
XLogP3.33
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide (CID 72713757) is 1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide is Cc1csc(C(C)(O)c2nnc(NC(=O)c3ccn(Cc4c(F)cccc4F)n3)s2)n1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide?
The InChIKey is PNXJILROTGRTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O2S2/c1-10-9-30-16(22-10)19(2,29)17-24-25-18(31-17)23-15(28)14-6-7-27(26-14)8-11-12(20)4-3-5-13(11)21/h3-7,9,29H,8H2,1-2H3,(H,23,25,28).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide?
1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 72713757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).