tert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate

C19H26FN5O3S — CID 58055091

IUPACtert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C19H26FN5O3S/c1-19(2,3)28-18(27)22-8-7-21-11-15-12-29-17(24-15)25-16(26)23-10-13-5-4-6-14(20)9-13/h4-6,9,12,21H,7-8,10-11H2,1-3H3,(H,22,27)(H2,23,24,25,26)
InChIKeyZMSWCUKFQZTYEB-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.22
Rot. Bonds8

About tert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate

tert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate (PubChem CID 58055091) has the molecular formula C19H26FN5O3S and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate
PubChem CID58055091
Molecular FormulaC19H26FN5O3S
Molecular Weight423.51 g/mol
Exact Mass423.17
IUPAC Nametert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C19H26FN5O3S/c1-19(2,3)28-18(27)22-8-7-21-11-15-12-29-17(24-15)25-16(26)23-10-13-5-4-6-14(20)9-13/h4-6,9,12,21H,7-8,10-11H2,1-3H3,(H,22,27)(H2,23,24,25,26)
InChIKeyZMSWCUKFQZTYEB-UHFFFAOYSA-N
XLogP3.22
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate (CID 58055091) is tert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1csc(NC(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of tert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate?
The InChIKey is ZMSWCUKFQZTYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O3S/c1-19(2,3)28-18(27)22-8-7-21-11-15-12-29-17(24-15)25-16(26)23-10-13-5-4-6-14(20)9-13/h4-6,9,12,21H,7-8,10-11H2,1-3H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of tert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate?
tert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methylamino]ethyl]carbamate is sourced from PubChem (CID 58055091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).