2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide

C18H26N4O4S — CID 36532677

IUPAC2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NC[C@]1(N2CCOCC2)CCSC1
InChIInChI=1S/C18H26N4O4S/c1-20(2)16-4-3-14(22(24)25)11-15(16)17(23)19-12-18(5-10-27-13-18)21-6-8-26-9-7-21/h3-4,11H,5-10,12-13H2,1-2H3,(H,19,23)/t18-/m1/s1
InChIKeyXTZHZCQWXLNPFR-GOSISDBHSA-N
MW394.50 g/mol
LogP1.60
Rot. Bonds6

About 2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide

2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide (PubChem CID 36532677) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide
PubChem CID36532677
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NC[C@]1(N2CCOCC2)CCSC1
InChIInChI=1S/C18H26N4O4S/c1-20(2)16-4-3-14(22(24)25)11-15(16)17(23)19-12-18(5-10-27-13-18)21-6-8-26-9-7-21/h3-4,11H,5-10,12-13H2,1-2H3,(H,19,23)/t18-/m1/s1
InChIKeyXTZHZCQWXLNPFR-GOSISDBHSA-N
XLogP1.60
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide
CID 55658287
N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 55658583
2-methoxy-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 39156035
2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide
CID 31787443
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
5-methyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]pyrazine-2-carboxamide
CID 39155566
2-(dimethylamino)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-nitrobenzamide
CID 24584061
2,5-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-propan-2-ylpyrrole-3-carboxamide
CID 55658501
2-(dimethylamino)-N-[4-(2-morpholin-4-ylethyl)phenyl]-5-nitrobenzamide
CID 55906043
N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 39910206
2-(2-hydroxyphenyl)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]acetamide
CID 124727496
4-benzamido-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide
CID 55658360

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide?
The IUPAC name of 2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide (CID 36532677) is 2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide?
The canonical SMILES for 2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NC[C@]1(N2CCOCC2)CCSC1.
What is the InChIKey of 2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide?
The InChIKey is XTZHZCQWXLNPFR-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-20(2)16-4-3-14(22(24)25)11-15(16)17(23)19-12-18(5-10-27-13-18)21-6-8-26-9-7-21/h3-4,11H,5-10,12-13H2,1-2H3,(H,19,23)/t18-/m1/s1.
What are the key properties of 2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide?
2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide has a molecular weight of 394.50 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide is sourced from PubChem (CID 36532677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).