(4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C16H20IN3O2 — CID 163574251

IUPAC(4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(I)C1COC(c2cccc(C3=N[C@@H](C(C)C)CO3)n2)=N1
InChIInChI=1S/C16H20IN3O2/c1-9(2)13-7-21-15(19-13)11-5-4-6-12(18-11)16-20-14(8-22-16)10(3)17/h4-6,9-10,13-14H,7-8H2,1-3H3/t10?,13-,14?/m1/s1
InChIKeyGCAZWKUGBKIVQZ-IWXRYERYSA-N
MW413.26 g/mol
LogP2.85
Rot. Bonds4

About (4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 163574251) has the molecular formula C16H20IN3O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is (4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID163574251
Molecular FormulaC16H20IN3O2
Molecular Weight413.26 g/mol
Exact Mass413.06
IUPAC Name(4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(I)C1COC(c2cccc(C3=N[C@@H](C(C)C)CO3)n2)=N1
InChIInChI=1S/C16H20IN3O2/c1-9(2)13-7-21-15(19-13)11-5-4-6-12(18-11)16-20-14(8-22-16)10(3)17/h4-6,9-10,13-14H,7-8H2,1-3H3/t10?,13-,14?/m1/s1
InChIKeyGCAZWKUGBKIVQZ-IWXRYERYSA-N
XLogP2.85
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole with MolForge

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Launch Full Analysis

Related Compounds

neodymium(3+);(4S)-4-propan-2-yl-2-[6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole;trichloride
CID 173243081
(4R)-4-propan-2-yl-2-[6-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyridazin-3-yl]-4,5-dihydro-1,3-oxazole
CID 132550078
(4S)-2-[6-(dicyclopentylmethyl)-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 164890547
4-propan-2-yl-2-quinolin-2-yl-4,5-dihydro-1,3-oxazole
CID 71317490
(4R)-2-[6-(dicyclohexylmethyl)-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 164890554
(4S)-4-propan-2-yl-2-pyridin-2-yl-4,5-dihydro-1,3-oxazole
CID 10987065
4-propan-2-yl-2-[2-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 123940471
CID 16689738
CID 16689738
[2,6-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-trimethylstannane
CID 127262986
(4S)-4-propan-2-yl-2-[6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-2-yl]-4,5-dihydro-1,3-oxazole
CID 127262930
(4S)-4-ethyl-2-[6-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
CID 66556676
(4S)-4-propan-2-yl-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole
CID 101496732

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 163574251) is (4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is CC(I)C1COC(c2cccc(C3=N[C@@H](C(C)C)CO3)n2)=N1.
What is the InChIKey of (4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is GCAZWKUGBKIVQZ-IWXRYERYSA-N. The full InChI is InChI=1S/C16H20IN3O2/c1-9(2)13-7-21-15(19-13)11-5-4-6-12(18-11)16-20-14(8-22-16)10(3)17/h4-6,9-10,13-14H,7-8H2,1-3H3/t10?,13-,14?/m1/s1.
What are the key properties of (4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 413.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[6-[4-(1-iodoethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 163574251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).