(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C16H13BrFN3OS2 — CID 24795073

IUPAC(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C16H13BrFN3OS2/c1-9(15(22)20-16-21-19-8-23-16)14(12-5-6-13(17)24-12)10-3-2-4-11(18)7-10/h2-9,14H,1H3,(H,20,21,22)/t9-,14+/m0/s1
InChIKeyXDXMHNMRUTZTRJ-LKFCYVNXSA-N
MW426.34 g/mol
LogP4.91
Rot. Bonds5

About (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 24795073) has the molecular formula C16H13BrFN3OS2 and a molecular weight of 426.34 g/mol. Its IUPAC name is (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID24795073
Molecular FormulaC16H13BrFN3OS2
Molecular Weight426.34 g/mol
Exact Mass424.97
IUPAC Name(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C16H13BrFN3OS2/c1-9(15(22)20-16-21-19-8-23-16)14(12-5-6-13(17)24-12)10-3-2-4-11(18)7-10/h2-9,14H,1H3,(H,20,21,22)/t9-,14+/m0/s1
InChIKeyXDXMHNMRUTZTRJ-LKFCYVNXSA-N
XLogP4.91
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 24795073) is (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is C[C@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(Br)s1.
What is the InChIKey of (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is XDXMHNMRUTZTRJ-LKFCYVNXSA-N. The full InChI is InChI=1S/C16H13BrFN3OS2/c1-9(15(22)20-16-21-19-8-23-16)14(12-5-6-13(17)24-12)10-3-2-4-11(18)7-10/h2-9,14H,1H3,(H,20,21,22)/t9-,14+/m0/s1.
What are the key properties of (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 426.34 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 24795073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).