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

C27H26FN3O2S2 — CID 59138632

IUPACN-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(-c2ccc([C@@H](c3cccc(F)c3)[C@@H](C)C(=O)Nc3nccs3)s2)cc1
InChIInChI=1S/C27H26FN3O2S2/c1-4-31(3)26(33)19-10-8-18(9-11-19)22-12-13-23(35-22)24(20-6-5-7-21(28)16-20)17(2)25(32)30-27-29-14-15-34-27/h5-17,24H,4H2,1-3H3,(H,29,30,32)/t17-,24-/m1/s1
InChIKeyCOUULLXYHMEXRR-MZNJEOGPSA-N
MW507.66 g/mol
LogP6.51
Rot. Bonds8

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

N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide (PubChem CID 59138632) has the molecular formula C27H26FN3O2S2 and a molecular weight of 507.66 g/mol. Its IUPAC name is N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3-thiazol-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-thiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
PubChem CID59138632
Molecular FormulaC27H26FN3O2S2
Molecular Weight507.66 g/mol
Exact Mass507.15
IUPAC NameN-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(-c2ccc([C@@H](c3cccc(F)c3)[C@@H](C)C(=O)Nc3nccs3)s2)cc1
InChIInChI=1S/C27H26FN3O2S2/c1-4-31(3)26(33)19-10-8-18(9-11-19)22-12-13-23(35-22)24(20-6-5-7-21(28)16-20)17(2)25(32)30-27-29-14-15-34-27/h5-17,24H,4H2,1-3H3,(H,29,30,32)/t17-,24-/m1/s1
InChIKeyCOUULLXYHMEXRR-MZNJEOGPSA-N
XLogP6.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-thiazol-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-thiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide (CID 59138632) is N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3-thiazol-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-thiazol-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-thiazol-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)Nc3nccs3)s2)cc1.
What is the InChIKey of N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?
The InChIKey is COUULLXYHMEXRR-MZNJEOGPSA-N. The full InChI is InChI=1S/C27H26FN3O2S2/c1-4-31(3)26(33)19-10-8-18(9-11-19)22-12-13-23(35-22)24(20-6-5-7-21(28)16-20)17(2)25(32)30-27-29-14-15-34-27/h5-17,24H,4H2,1-3H3,(H,29,30,32)/t17-,24-/m1/s1.
What are the key properties of N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?
N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide has a molecular weight of 507.66 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-thiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide is sourced from PubChem (CID 59138632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).