[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone

C22H21N5O3S — CID 71780433

IUPAC[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCC(c4nnc(-c5ccco5)s4)CC3)[nH]n2)c1
InChIInChI=1S/C22H21N5O3S/c1-29-16-5-2-4-15(12-16)17-13-18(24-23-17)22(28)27-9-7-14(8-10-27)20-25-26-21(31-20)19-6-3-11-30-19/h2-6,11-14H,7-10H2,1H3,(H,23,24)
InChIKeyHCSUFGMEZPPEJI-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.22
Rot. Bonds5

About [4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone

[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 71780433) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is [4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID71780433
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCC(c4nnc(-c5ccco5)s4)CC3)[nH]n2)c1
InChIInChI=1S/C22H21N5O3S/c1-29-16-5-2-4-15(12-16)17-13-18(24-23-17)22(28)27-9-7-14(8-10-27)20-25-26-21(31-20)19-6-3-11-30-19/h2-6,11-14H,7-10H2,1H3,(H,23,24)
InChIKeyHCSUFGMEZPPEJI-UHFFFAOYSA-N
XLogP4.22
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 71780433) is [4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCC(c4nnc(-c5ccco5)s4)CC3)[nH]n2)c1.
What is the InChIKey of [4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is HCSUFGMEZPPEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-29-16-5-2-4-15(12-16)17-13-18(24-23-17)22(28)27-9-7-14(8-10-27)20-25-26-21(31-20)19-6-3-11-30-19/h2-6,11-14H,7-10H2,1H3,(H,23,24).
What are the key properties of [4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 435.51 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 71780433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).