tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate

C17H20IN3O3S — CID 54091391

IUPACtert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ncsc1-c1cccc(I)c1
InChIInChI=1S/C17H20IN3O3S/c1-17(2,3)24-16(23)20-8-7-19-15(22)13-14(25-10-21-13)11-5-4-6-12(18)9-11/h4-6,9-10H,7-8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyMUCMGYCHMWGPSM-UHFFFAOYSA-N
MW473.34 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate (PubChem CID 54091391) has the molecular formula C17H20IN3O3S and a molecular weight of 473.34 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
PubChem CID54091391
Molecular FormulaC17H20IN3O3S
Molecular Weight473.34 g/mol
Exact Mass473.03
IUPAC Nametert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ncsc1-c1cccc(I)c1
InChIInChI=1S/C17H20IN3O3S/c1-17(2,3)24-16(23)20-8-7-19-15(22)13-14(25-10-21-13)11-5-4-6-12(18)9-11/h4-6,9-10H,7-8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyMUCMGYCHMWGPSM-UHFFFAOYSA-N
XLogP3.67
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[5-(3-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
CID 54010314
tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate
CID 22373630
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
tert-butyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 47453309
tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate
CID 99909259
2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid
CID 19768577
tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate
CID 15434960
tert-butyl N-[2-[[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate
CID 54185529
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
tert-butyl N-[2-[(2-hydroxybenzoyl)amino]ethyl]carbamate
CID 47456092
tert-butyl N-[2-[1-(2,6-dihydroxyphenyl)ethylamino]ethyl]carbamate
CID 107711346
tert-butyl N-[2-[(5-iodo-3-pyridinyl)oxy]ethyl]carbamate
CID 145472703

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate (CID 54091391) is tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1ncsc1-c1cccc(I)c1.
What is the InChIKey of tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate?
The InChIKey is MUCMGYCHMWGPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O3S/c1-17(2,3)24-16(23)20-8-7-19-15(22)13-14(25-10-21-13)11-5-4-6-12(18)9-11/h4-6,9-10H,7-8H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate has a molecular weight of 473.34 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(3-iodophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 54091391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).