6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide

C20H22Cl2N4O3S — CID 87294833

IUPAC6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide
SMILESCC(=O)N(C[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Sc1ccc(C(N)=O)cn1
InChIInChI=1S/C20H22Cl2N4O3S/c1-13(27)26(30-19-5-3-15(9-24-19)20(23)28)12-16-11-25(6-7-29-16)10-14-2-4-17(21)18(22)8-14/h2-5,8-9,16H,6-7,10-12H2,1H3,(H2,23,28)/t16-/m0/s1
InChIKeyFSJDJGKIVGFKMT-INIZCTEOSA-N
MW469.39 g/mol
LogP3.24
Rot. Bonds7

About 6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide

6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide (PubChem CID 87294833) has the molecular formula C20H22Cl2N4O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is 6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide
PubChem CID87294833
Molecular FormulaC20H22Cl2N4O3S
Molecular Weight469.39 g/mol
Exact Mass468.08
IUPAC Name6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide
SMILESCC(=O)N(C[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Sc1ccc(C(N)=O)cn1
InChIInChI=1S/C20H22Cl2N4O3S/c1-13(27)26(30-19-5-3-15(9-24-19)20(23)28)12-16-11-25(6-7-29-16)10-14-2-4-17(21)18(22)8-14/h2-5,8-9,16H,6-7,10-12H2,1H3,(H2,23,28)/t16-/m0/s1
InChIKeyFSJDJGKIVGFKMT-INIZCTEOSA-N
XLogP3.24
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide
CID 87294676
4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid
CID 87294183
N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 87295144
[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methanamine
CID 10308229
[(2R)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methanamine
CID 11346392
3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride
CID 87294201
4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009090
6-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridazine-3-carboxamide
CID 59009186
1-[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]-N-methylmethanamine;ethane
CID 143608551
3-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009157
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(1-methyl-6-oxopyridazin-3-yl)sulfanylacetamide
CID 59009258
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid
CID 81205300

Frequently Asked Questions

What is the IUPAC name of 6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide?
The IUPAC name of 6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide (CID 87294833) is 6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide.
What is the SMILES notation for 6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide?
The canonical SMILES for 6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide is CC(=O)N(C[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Sc1ccc(C(N)=O)cn1.
What is the InChIKey of 6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide?
The InChIKey is FSJDJGKIVGFKMT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3S/c1-13(27)26(30-19-5-3-15(9-24-19)20(23)28)12-16-11-25(6-7-29-16)10-14-2-4-17(21)18(22)8-14/h2-5,8-9,16H,6-7,10-12H2,1H3,(H2,23,28)/t16-/m0/s1.
What are the key properties of 6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide?
6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide has a molecular weight of 469.39 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 87294833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).