N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide

C18H20N4O4S — CID 91007536

IUPACN-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C=Cc2ccc([N+](=O)[O-])cc2)c(CN2CCOCC2)s1
InChIInChI=1S/C18H20N4O4S/c1-13(23)19-18-20-16(17(27-18)12-21-8-10-26-11-9-21)7-4-14-2-5-15(6-3-14)22(24)25/h2-7H,8-12H2,1H3,(H,19,20,23)
InChIKeyXUMLMFUYBQTNME-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.01
Rot. Bonds6

About N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide

N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 91007536) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID91007536
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC NameN-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C=Cc2ccc([N+](=O)[O-])cc2)c(CN2CCOCC2)s1
InChIInChI=1S/C18H20N4O4S/c1-13(23)19-18-20-16(17(27-18)12-21-8-10-26-11-9-21)7-4-14-2-5-15(6-3-14)22(24)25/h2-7H,8-12H2,1H3,(H,19,20,23)
InChIKeyXUMLMFUYBQTNME-UHFFFAOYSA-N
XLogP3.01
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 91227231
methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
CID 91610545
[4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid
CID 175246160
N-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 1338962
N-[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]acetamide
CID 17163599
N-[5-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide
CID 86595596
(Z)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2166442
(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 29137519
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 18583416
4-[[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methyl]morpholine
CID 17139383
2-chloro-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 78776017
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 73452253

Frequently Asked Questions

What is the IUPAC name of N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide (CID 91007536) is N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C=Cc2ccc([N+](=O)[O-])cc2)c(CN2CCOCC2)s1.
What is the InChIKey of N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is XUMLMFUYBQTNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-13(23)19-18-20-16(17(27-18)12-21-8-10-26-11-9-21)7-4-14-2-5-15(6-3-14)22(24)25/h2-7H,8-12H2,1H3,(H,19,20,23).
What are the key properties of N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide?
N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 388.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 91007536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).