N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide

C22H18FN5O3S — CID 121407692

IUPACN-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3F)s2)ccc1O[C@@H](C)c1ccccn1
InChIInChI=1S/C22H18FN5O3S/c1-13(17-5-3-4-9-25-17)31-18-7-6-14(11-19(18)30-2)20(29)26-22-28-27-21(32-22)15-8-10-24-12-16(15)23/h3-13H,1-2H3,(H,26,28,29)/t13-/m0/s1
InChIKeyIQMYFFQITGGULJ-ZDUSSCGKSA-N
MW451.48 g/mol
LogP4.54
Rot. Bonds7

About N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide

N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide (PubChem CID 121407692) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide.

Molecular Properties

Compound NameN-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
PubChem CID121407692
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC NameN-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3F)s2)ccc1O[C@@H](C)c1ccccn1
InChIInChI=1S/C22H18FN5O3S/c1-13(17-5-3-4-9-25-17)31-18-7-6-14(11-19(18)30-2)20(29)26-22-28-27-21(32-22)15-8-10-24-12-16(15)23/h3-13H,1-2H3,(H,26,28,29)/t13-/m0/s1
InChIKeyIQMYFFQITGGULJ-ZDUSSCGKSA-N
XLogP4.54
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The IUPAC name of N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide (CID 121407692) is N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide.
What is the SMILES notation for N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The canonical SMILES for N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide is COc1cc(C(=O)Nc2nnc(-c3ccncc3F)s2)ccc1O[C@@H](C)c1ccccn1.
What is the InChIKey of N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The InChIKey is IQMYFFQITGGULJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c1-13(17-5-3-4-9-25-17)31-18-7-6-14(11-19(18)30-2)20(29)26-22-28-27-21(32-22)15-8-10-24-12-16(15)23/h3-13H,1-2H3,(H,26,28,29)/t13-/m0/s1.
What are the key properties of N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide has a molecular weight of 451.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]benzamide is sourced from PubChem (CID 121407692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).