1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea

C21H22N4O3S — CID 59464668

IUPAC1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea
SMILESCCc1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C21H22N4O3S/c1-2-17-14-29-20(23-17)19(12-15-8-10-18(11-9-15)25(27)28)24-21(26)22-13-16-6-4-3-5-7-16/h3-11,14,19H,2,12-13H2,1H3,(H2,22,24,26)/t19-/m0/s1
InChIKeyBWFLKAMDZBXOCS-IBGZPJMESA-N
MW410.50 g/mol
LogP4.40
Rot. Bonds8

About 1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea

1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea (PubChem CID 59464668) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea
PubChem CID59464668
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea
SMILESCCc1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C21H22N4O3S/c1-2-17-14-29-20(23-17)19(12-15-8-10-18(11-9-15)25(27)28)24-21(26)22-13-16-6-4-3-5-7-16/h3-11,14,19H,2,12-13H2,1H3,(H2,22,24,26)/t19-/m0/s1
InChIKeyBWFLKAMDZBXOCS-IBGZPJMESA-N
XLogP4.40
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl N-[(2S)-1-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144710287
[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 90427788
tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141339163
[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864639
[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid
CID 66766964
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-3-phenylpropan-2-yl] N-oxocarbamate
CID 140899927
[4-[(2S)-2-[[(2S)-2-benzyl-3-ethoxy-3-oxopropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815594
N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide
CID 90445674
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68696673
tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
CID 23327115
4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134174160

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea?
The IUPAC name of 1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea (CID 59464668) is 1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea?
The canonical SMILES for 1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea is CCc1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)NCc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea?
The InChIKey is BWFLKAMDZBXOCS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-2-17-14-29-20(23-17)19(12-15-8-10-18(11-9-15)25(27)28)24-21(26)22-13-16-6-4-3-5-7-16/h3-11,14,19H,2,12-13H2,1H3,(H2,22,24,26)/t19-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea?
1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea has a molecular weight of 410.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea is sourced from PubChem (CID 59464668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).