[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C21H27N5O6S — CID 87182918

IUPAC[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(=O)Nc1nc(CCc2cccc(CNC(=O)NN(C(=O)O)C(=O)OC(C)(C)C)c2)cs1
InChIInChI=1S/C21H27N5O6S/c1-13(27)23-18-24-16(12-33-18)9-8-14-6-5-7-15(10-14)11-22-17(28)25-26(19(29)30)20(31)32-21(2,3)4/h5-7,10,12H,8-9,11H2,1-4H3,(H,29,30)(H2,22,25,28)(H,23,24,27)
InChIKeyUSYZBEKEQIQLAM-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.52
Rot. Bonds6

About [[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 87182918) has the molecular formula C21H27N5O6S and a molecular weight of 477.54 g/mol. Its IUPAC name is [[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID87182918
Molecular FormulaC21H27N5O6S
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC Name[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(=O)Nc1nc(CCc2cccc(CNC(=O)NN(C(=O)O)C(=O)OC(C)(C)C)c2)cs1
InChIInChI=1S/C21H27N5O6S/c1-13(27)23-18-24-16(12-33-18)9-8-14-6-5-7-15(10-14)11-22-17(28)25-26(19(29)30)20(31)32-21(2,3)4/h5-7,10,12H,8-9,11H2,1-4H3,(H,29,30)(H2,22,25,28)(H,23,24,27)
InChIKeyUSYZBEKEQIQLAM-UHFFFAOYSA-N
XLogP3.52
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87182917
tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87182660
[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid
CID 87182695
ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate
CID 87522731
tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate
CID 87522165
N-[4-[2-[4-(2,2,3,4,4-pentamethylpentan-3-yl)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173162018
1-(4-ethyl-1,3-thiazol-2-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 87065383
4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 18322950
tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate
CID 56989070
[[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87853692
ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate
CID 18322926
[4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid
CID 150807260

Frequently Asked Questions

What is the IUPAC name of [[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 87182918) is [[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC(=O)Nc1nc(CCc2cccc(CNC(=O)NN(C(=O)O)C(=O)OC(C)(C)C)c2)cs1.
What is the InChIKey of [[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is USYZBEKEQIQLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6S/c1-13(27)23-18-24-16(12-33-18)9-8-14-6-5-7-15(10-14)11-22-17(28)25-26(19(29)30)20(31)32-21(2,3)4/h5-7,10,12H,8-9,11H2,1-4H3,(H,29,30)(H2,22,25,28)(H,23,24,27).
What are the key properties of [[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 477.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 87182918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).