N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

C18H17F2N7S — CID 46945544

IUPACN-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccn(C(C)c2nnc(Nc3ccn(Cc4cccc(F)c4F)n3)s2)n1
InChIInChI=1S/C18H17F2N7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-15-7-8-26(25-15)10-13-4-3-5-14(19)16(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)
InChIKeyAPWCBHPDOIDLDT-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.92
Rot. Bonds6

About N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46945544) has the molecular formula C18H17F2N7S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID46945544
Molecular FormulaC18H17F2N7S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC NameN-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccn(C(C)c2nnc(Nc3ccn(Cc4cccc(F)c4F)n3)s2)n1
InChIInChI=1S/C18H17F2N7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-15-7-8-26(25-15)10-13-4-3-5-14(19)16(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)
InChIKeyAPWCBHPDOIDLDT-UHFFFAOYSA-N
XLogP3.92
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 46945544) is N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1ccn(C(C)c2nnc(Nc3ccn(Cc4cccc(F)c4F)n3)s2)n1.
What is the InChIKey of N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is APWCBHPDOIDLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-15-7-8-26(25-15)10-13-4-3-5-14(19)16(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25).
What are the key properties of N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 401.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46945544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).