2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide

C20H22ClFN2O3S — CID 55756885

IUPAC2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide
SMILESO=C(NCCC(=O)N(Cc1cccs1)CC1CCCO1)c1ccc(F)cc1Cl
InChIInChI=1S/C20H22ClFN2O3S/c21-18-11-14(22)5-6-17(18)20(26)23-8-7-19(25)24(12-15-3-1-9-27-15)13-16-4-2-10-28-16/h2,4-6,10-11,15H,1,3,7-9,12-13H2,(H,23,26)
InChIKeyIBDHNDVCFMQAGU-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.87
Rot. Bonds8

About 2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide

2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide (PubChem CID 55756885) has the molecular formula C20H22ClFN2O3S and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide
PubChem CID55756885
Molecular FormulaC20H22ClFN2O3S
Molecular Weight424.93 g/mol
Exact Mass424.10
IUPAC Name2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide
SMILESO=C(NCCC(=O)N(Cc1cccs1)CC1CCCO1)c1ccc(F)cc1Cl
InChIInChI=1S/C20H22ClFN2O3S/c21-18-11-14(22)5-6-17(18)20(26)23-8-7-19(25)24(12-15-3-1-9-27-15)13-16-4-2-10-28-16/h2,4-6,10-11,15H,1,3,7-9,12-13H2,(H,23,26)
InChIKeyIBDHNDVCFMQAGU-UHFFFAOYSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4,5-difluoro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55521414
N-(oxolan-2-ylmethyl)-3-[(2-phenylacetyl)amino]-N-(thiophen-2-ylmethyl)propanamide
CID 134012194
3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 78810035
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 60717923
1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)urea
CID 95581392
3,4-difluoro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60601065
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 5049359
3-[2-(2-fluorophenyl)ethyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 87000019
N-(oxolan-2-ylmethyl)-2-(propylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 60687494
5-fluoro-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 55391194
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 5011647
N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7351254

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide (CID 55756885) is 2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide is O=C(NCCC(=O)N(Cc1cccs1)CC1CCCO1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide?
The InChIKey is IBDHNDVCFMQAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3S/c21-18-11-14(22)5-6-17(18)20(26)23-8-7-19(25)24(12-15-3-1-9-27-15)13-16-4-2-10-28-16/h2,4-6,10-11,15H,1,3,7-9,12-13H2,(H,23,26).
What are the key properties of 2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide?
2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide has a molecular weight of 424.93 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[3-oxo-3-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]propyl]benzamide is sourced from PubChem (CID 55756885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).