(3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C23H18FN3O2S2 — CID 143671006

IUPAC(3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C=O)cc2)s1
InChIInChI=1S/C23H18FN3O2S2/c1-14(22(29)26-23-27-25-13-30-23)21(17-3-2-4-18(24)11-17)20-10-9-19(31-20)16-7-5-15(12-28)6-8-16/h2-14,21H,1H3,(H,26,27,29)/t14?,21-/m1/s1
InChIKeyMPQYMQNHUBBVNZ-OKKPIIHCSA-N
MW451.55 g/mol
LogP5.62
Rot. Bonds7

About (3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

(3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 143671006) has the molecular formula C23H18FN3O2S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is (3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID143671006
Molecular FormulaC23H18FN3O2S2
Molecular Weight451.55 g/mol
Exact Mass451.08
IUPAC Name(3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C=O)cc2)s1
InChIInChI=1S/C23H18FN3O2S2/c1-14(22(29)26-23-27-25-13-30-23)21(17-3-2-4-18(24)11-17)20-10-9-19(31-20)16-7-5-15(12-28)6-8-16/h2-14,21H,1H3,(H,26,27,29)/t14?,21-/m1/s1
InChIKeyMPQYMQNHUBBVNZ-OKKPIIHCSA-N
XLogP5.62
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 143671006) is (3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is CC(C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C=O)cc2)s1.
What is the InChIKey of (3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is MPQYMQNHUBBVNZ-OKKPIIHCSA-N. The full InChI is InChI=1S/C23H18FN3O2S2/c1-14(22(29)26-23-27-25-13-30-23)21(17-3-2-4-18(24)11-17)20-10-9-19(31-20)16-7-5-15(12-28)6-8-16/h2-14,21H,1H3,(H,26,27,29)/t14?,21-/m1/s1.
What are the key properties of (3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
(3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 451.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 143671006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).