1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea

C16H17IN4O2S — CID 163640903

IUPAC1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea
SMILESCC(C)(C)C1=CC(NC(=O)Nc2csc(-c3cccnc3)n2)=IO1
InChIInChI=1S/C16H17IN4O2S/c1-16(2,3)11-7-12(17-23-11)19-15(22)21-13-9-24-14(20-13)10-5-4-6-18-8-10/h4-9H,1-3H3,(H2,19,21,22)
InChIKeyIEEAHPFKJVVBKU-UHFFFAOYSA-N
MW456.31 g/mol
LogP4.30
Rot. Bonds3

About 1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea

1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea (PubChem CID 163640903) has the molecular formula C16H17IN4O2S and a molecular weight of 456.31 g/mol. Its IUPAC name is 1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea
PubChem CID163640903
Molecular FormulaC16H17IN4O2S
Molecular Weight456.31 g/mol
Exact Mass456.01
IUPAC Name1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea
SMILESCC(C)(C)C1=CC(NC(=O)Nc2csc(-c3cccnc3)n2)=IO1
InChIInChI=1S/C16H17IN4O2S/c1-16(2,3)11-7-12(17-23-11)19-15(22)21-13-9-24-14(20-13)10-5-4-6-18-8-10/h4-9H,1-3H3,(H2,19,21,22)
InChIKeyIEEAHPFKJVVBKU-UHFFFAOYSA-N
XLogP4.30
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-3-yl-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea
CID 18772022
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1-(4-phenyl-1,3-thiazol-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea
CID 18771890
(2S)-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)amino]propanoic acid
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1-(6-methyl-2-pyridinyl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
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1-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 22888692
N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 61280471
bis(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
CID 175265157
1-(6-bromo-2-pyridinyl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
CID 23109079
N-(2-hydroxy-2-methylpropyl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanamide
CID 110626848
N-hydroxy-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 604917
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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea (CID 163640903) is 1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea is CC(C)(C)C1=CC(NC(=O)Nc2csc(-c3cccnc3)n2)=IO1.
What is the InChIKey of 1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea?
The InChIKey is IEEAHPFKJVVBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN4O2S/c1-16(2,3)11-7-12(17-23-11)19-15(22)21-13-9-24-14(20-13)10-5-4-6-18-8-10/h4-9H,1-3H3,(H2,19,21,22).
What are the key properties of 1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea?
1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea has a molecular weight of 456.31 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1λ3-ioda-2-oxacyclopenta-3,5-dien-5-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 163640903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).