4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide

C26H25FN4O2S2 — CID 59138548

IUPAC4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(C(c3cccc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1
InChIInChI=1S/C26H25FN4O2S2/c1-26(2,24(33)29-25-30-28-15-34-25)22(18-6-5-7-19(27)14-18)21-13-12-20(35-21)16-8-10-17(11-9-16)23(32)31(3)4/h5-15,22H,1-4H3,(H,29,30,33)
InChIKeySUBFFIWXHKJDMW-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.90
Rot. Bonds7

About 4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide

4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide (PubChem CID 59138548) has the molecular formula C26H25FN4O2S2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide
PubChem CID59138548
Molecular FormulaC26H25FN4O2S2
Molecular Weight508.64 g/mol
Exact Mass508.14
IUPAC Name4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(C(c3cccc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1
InChIInChI=1S/C26H25FN4O2S2/c1-26(2,24(33)29-25-30-28-15-34-25)22(18-6-5-7-19(27)14-18)21-13-12-20(35-21)16-8-10-17(11-9-16)23(32)31(3)4/h5-15,22H,1-4H3,(H,29,30,33)
InChIKeySUBFFIWXHKJDMW-UHFFFAOYSA-N
XLogP5.90
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
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 4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide (CID 59138548) is 4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccc(C(c3cccc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1.
What is the InChIKey of 4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide?
The InChIKey is SUBFFIWXHKJDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S2/c1-26(2,24(33)29-25-30-28-15-34-25)22(18-6-5-7-19(27)14-18)21-13-12-20(35-21)16-8-10-17(11-9-16)23(32)31(3)4/h5-15,22H,1-4H3,(H,29,30,33).
What are the key properties of 4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide?
4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide has a molecular weight of 508.64 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59138548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).