N-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine

C21H25N7S — CID 90287943

IUPACN-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCCCCc1nn(C)cc1-c1cnc2ccc(Nc3nnc(C(C)C)s3)nc2c1
InChIInChI=1S/C21H25N7S/c1-5-6-7-16-15(12-28(4)27-16)14-10-18-17(22-11-14)8-9-19(23-18)24-21-26-25-20(29-21)13(2)3/h8-13H,5-7H2,1-4H3,(H,23,24,26)
InChIKeyUOAASZYFLIAEFY-UHFFFAOYSA-N
MW407.55 g/mol
LogP5.09
Rot. Bonds7

About N-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine

N-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 90287943) has the molecular formula C21H25N7S and a molecular weight of 407.55 g/mol. Its IUPAC name is N-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID90287943
Molecular FormulaC21H25N7S
Molecular Weight407.55 g/mol
Exact Mass407.19
IUPAC NameN-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCCCCc1nn(C)cc1-c1cnc2ccc(Nc3nnc(C(C)C)s3)nc2c1
InChIInChI=1S/C21H25N7S/c1-5-6-7-16-15(12-28(4)27-16)14-10-18-17(22-11-14)8-9-19(23-18)24-21-26-25-20(29-21)13(2)3/h8-13H,5-7H2,1-4H3,(H,23,24,26)
InChIKeyUOAASZYFLIAEFY-UHFFFAOYSA-N
XLogP5.09
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine (CID 90287943) is N-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine is CCCCc1nn(C)cc1-c1cnc2ccc(Nc3nnc(C(C)C)s3)nc2c1.
What is the InChIKey of N-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is UOAASZYFLIAEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7S/c1-5-6-7-16-15(12-28(4)27-16)14-10-18-17(22-11-14)8-9-19(23-18)24-21-26-25-20(29-21)13(2)3/h8-13H,5-7H2,1-4H3,(H,23,24,26).
What are the key properties of N-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
N-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 407.55 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3-butyl-1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 90287943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).