N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide

C20H16N4O4S — CID 78883724

IUPACN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide
SMILESN#Cc1ccc(Cc2cnc(NC(=O)CCOc3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C20H16N4O4S/c21-12-15-3-1-14(2-4-15)11-18-13-22-20(29-18)23-19(25)9-10-28-17-7-5-16(6-8-17)24(26)27/h1-8,13H,9-11H2,(H,22,23,25)
InChIKeyYKMKPMPEKDKOFO-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.92
Rot. Bonds8

About N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide

N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide (PubChem CID 78883724) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide.

Molecular Properties

Compound NameN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide
PubChem CID78883724
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC NameN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide
SMILESN#Cc1ccc(Cc2cnc(NC(=O)CCOc3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C20H16N4O4S/c21-12-15-3-1-14(2-4-15)11-18-13-22-20(29-18)23-19(25)9-10-28-17-7-5-16(6-8-17)24(26)27/h1-8,13H,9-11H2,(H,22,23,25)
InChIKeyYKMKPMPEKDKOFO-UHFFFAOYSA-N
XLogP3.92
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.92
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-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78843727
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 78904432
N-[4-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 78869341
N-(5-benzyl-1,3-thiazol-2-yl)-2-(4-cyanoanilino)acetamide
CID 51111804
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2,5-dimethoxybenzamide
CID 86920255
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 78869334
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78869353
3-(4-nitrophenoxy)propanoate
CID 6993075
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-6-ethoxypyridine-3-carboxamide
CID 78886727
2-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3390048
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbenzamide
CID 86920236
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(methoxymethyl)benzamide
CID 86920266

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide?
The IUPAC name of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide (CID 78883724) is N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide.
What is the SMILES notation for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide?
The canonical SMILES for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide is N#Cc1ccc(Cc2cnc(NC(=O)CCOc3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide?
The InChIKey is YKMKPMPEKDKOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c21-12-15-3-1-14(2-4-15)11-18-13-22-20(29-18)23-19(25)9-10-28-17-7-5-16(6-8-17)24(26)27/h1-8,13H,9-11H2,(H,22,23,25).
What are the key properties of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide?
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide has a molecular weight of 408.44 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-nitrophenoxy)propanamide is sourced from PubChem (CID 78883724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).