N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide

C26H25FN4O2S2 — CID 57329728

IUPACN-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(-c2ccc([C@@H](c3cccc(F)c3)[C@@H](C)C(=O)Nc3nncs3)s2)cc1
InChIInChI=1S/C26H25FN4O2S2/c1-4-31(3)25(33)18-10-8-17(9-11-18)21-12-13-22(35-21)23(19-6-5-7-20(27)14-19)16(2)24(32)29-26-30-28-15-34-26/h5-16,23H,4H2,1-3H3,(H,29,30,32)/t16-,23-/m1/s1
InChIKeyOHMIMJTZATVSHV-WAIKUNEKSA-N
MW508.64 g/mol
LogP5.90
Rot. Bonds8

About N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide

N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide (PubChem CID 57329728) has the molecular formula C26H25FN4O2S2 and a molecular weight of 508.64 g/mol. Its IUPAC name is N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
PubChem CID57329728
Molecular FormulaC26H25FN4O2S2
Molecular Weight508.64 g/mol
Exact Mass508.14
IUPAC NameN-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(-c2ccc([C@@H](c3cccc(F)c3)[C@@H](C)C(=O)Nc3nncs3)s2)cc1
InChIInChI=1S/C26H25FN4O2S2/c1-4-31(3)25(33)18-10-8-17(9-11-18)21-12-13-22(35-21)23(19-6-5-7-20(27)14-19)16(2)24(32)29-26-30-28-15-34-26/h5-16,23H,4H2,1-3H3,(H,29,30,32)/t16-,23-/m1/s1
InChIKeyOHMIMJTZATVSHV-WAIKUNEKSA-N
XLogP5.90
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?
The IUPAC name of N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide (CID 57329728) is N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide.
What is the SMILES notation for N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?
The canonical SMILES for N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide is CCN(C)C(=O)c1ccc(-c2ccc([C@@H](c3cccc(F)c3)[C@@H](C)C(=O)Nc3nncs3)s2)cc1.
What is the InChIKey of N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?
The InChIKey is OHMIMJTZATVSHV-WAIKUNEKSA-N. The full InChI is InChI=1S/C26H25FN4O2S2/c1-4-31(3)25(33)18-10-8-17(9-11-18)21-12-13-22(35-21)23(19-6-5-7-20(27)14-19)16(2)24(32)29-26-30-28-15-34-26/h5-16,23H,4H2,1-3H3,(H,29,30,32)/t16-,23-/m1/s1.
What are the key properties of N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?
N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide has a molecular weight of 508.64 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide is sourced from PubChem (CID 57329728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).