tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate

C19H24FN3O3S — CID 134033944

IUPACtert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C19H24FN3O3S/c1-19(2,3)26-18(25)21-10-4-5-16(24)23-17-22-12-15(27-17)11-13-6-8-14(20)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyOUZMMRYDWZSKPF-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.12
Rot. Bonds7

About tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate (PubChem CID 134033944) has the molecular formula C19H24FN3O3S and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
PubChem CID134033944
Molecular FormulaC19H24FN3O3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC Nametert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C19H24FN3O3S/c1-19(2,3)26-18(25)21-10-4-5-16(24)23-17-22-12-15(27-17)11-13-6-8-14(20)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyOUZMMRYDWZSKPF-UHFFFAOYSA-N
XLogP4.12
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate (CID 134033944) is tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)Nc1ncc(Cc2ccc(F)cc2)s1.
What is the InChIKey of tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate?
The InChIKey is OUZMMRYDWZSKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3S/c1-19(2,3)26-18(25)21-10-4-5-16(24)23-17-22-12-15(27-17)11-13-6-8-14(20)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,25)(H,22,23,24).
What are the key properties of tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate has a molecular weight of 393.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 134033944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).