2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide

C20H27Cl2N3O2S — CID 55749182

IUPAC2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc(Cl)c1Cl)C(=O)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C20H27Cl2N3O2S/c1-14(24-19(27)15-5-4-6-16(21)17(15)22)18(26)23-13-20(7-2-3-8-20)25-9-11-28-12-10-25/h4-6,14H,2-3,7-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyAVGANFZBUHIKNM-UHFFFAOYSA-N
MW444.43 g/mol
LogP3.59
Rot. Bonds6

About 2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide

2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide (PubChem CID 55749182) has the molecular formula C20H27Cl2N3O2S and a molecular weight of 444.43 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide
PubChem CID55749182
Molecular FormulaC20H27Cl2N3O2S
Molecular Weight444.43 g/mol
Exact Mass443.12
IUPAC Name2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc(Cl)c1Cl)C(=O)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C20H27Cl2N3O2S/c1-14(24-19(27)15-5-4-6-16(21)17(15)22)18(26)23-13-20(7-2-3-8-20)25-9-11-28-12-10-25/h4-6,14H,2-3,7-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyAVGANFZBUHIKNM-UHFFFAOYSA-N
XLogP3.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dichloro-N-[(2S)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 51953244
N-[(2R)-1-[(1-morpholin-4-ylcyclohexyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 31328196
2,4-dichloro-5-fluoro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
CID 39177580
2,3-dichloro-N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 55740277
2-chloro-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide
CID 60716987
2,3-dichloro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 120947349
2,3-dichloro-N-[1-oxo-1-[(5-piperidin-1-yl-2-pyridinyl)amino]propan-2-yl]benzamide
CID 78901120
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide
CID 39176126
1-[1-(3-methoxyphenyl)propan-2-yl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea
CID 86943756
(2R)-2-acetamido-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
CID 51715596
2,3-dichloro-N-[1-[3-(2-methylpropanoylamino)anilino]-1-oxopropan-2-yl]benzamide
CID 55852819
5-amino-2-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
CID 120643871

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide (CID 55749182) is 2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide is CC(NC(=O)c1cccc(Cl)c1Cl)C(=O)NCC1(N2CCSCC2)CCCC1.
What is the InChIKey of 2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide?
The InChIKey is AVGANFZBUHIKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O2S/c1-14(24-19(27)15-5-4-6-16(21)17(15)22)18(26)23-13-20(7-2-3-8-20)25-9-11-28-12-10-25/h4-6,14H,2-3,7-13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide?
2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide has a molecular weight of 444.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[1-oxo-1-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]propan-2-yl]benzamide is sourced from PubChem (CID 55749182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).