[4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid

C21H28N4O5S — CID 86616189

IUPAC[4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
SMILESCON(C)C(=O)c1sc(NC(C)=O)nc1CCc1ccc(N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C21H28N4O5S/c1-13(26)22-19-23-16(17(31-19)18(27)24(5)30-6)12-9-14-7-10-15(11-8-14)25(20(28)29)21(2,3)4/h7-8,10-11H,9,12H2,1-6H3,(H,28,29)(H,22,23,26)
InChIKeyHKWHDCZUWVPOCX-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.80
Rot. Bonds7

About [4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid

[4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid (PubChem CID 86616189) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is [4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
PubChem CID86616189
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name[4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
SMILESCON(C)C(=O)c1sc(NC(C)=O)nc1CCc1ccc(N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C21H28N4O5S/c1-13(26)22-19-23-16(17(31-19)18(27)24(5)30-6)12-9-14-7-10-15(11-8-14)25(20(28)29)21(2,3)4/h7-8,10-11H,9,12H2,1-6H3,(H,28,29)(H,22,23,26)
InChIKeyHKWHDCZUWVPOCX-UHFFFAOYSA-N
XLogP3.80
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 86608469
[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 87760285
[[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87759966
tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate
CID 90800307
[4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate
CID 91616439
[[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87760761
tert-butyl-[4-(hydroxymethyl)phenyl]carbamic acid
CID 57348440
[[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87760120
[[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid
CID 87759902
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide
CID 143109778
2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 87985555
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide
CID 142927520

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid?
The IUPAC name of [4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid (CID 86616189) is [4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid.
What is the SMILES notation for [4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid?
The canonical SMILES for [4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid is CON(C)C(=O)c1sc(NC(C)=O)nc1CCc1ccc(N(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of [4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid?
The InChIKey is HKWHDCZUWVPOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-13(26)22-19-23-16(17(31-19)18(27)24(5)30-6)12-9-14-7-10-15(11-8-14)25(20(28)29)21(2,3)4/h7-8,10-11H,9,12H2,1-6H3,(H,28,29)(H,22,23,26).
What are the key properties of [4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid?
[4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid has a molecular weight of 448.55 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid is sourced from PubChem (CID 86616189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).