1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea

C13H18N4O2S — CID 96546435

IUPAC1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
SMILESCc1noc(C)c1[C@H](C)NC(=O)N[C@@H](C)c1nccs1
InChIInChI=1S/C13H18N4O2S/c1-7(11-8(2)17-19-10(11)4)15-13(18)16-9(3)12-14-5-6-20-12/h5-7,9H,1-4H3,(H2,15,16,18)/t7-,9-/m0/s1
InChIKeyVTXYBOAVKVECQT-CBAPKCEASA-N
MW294.38 g/mol
LogP2.87
Rot. Bonds4

About 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea

1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea (PubChem CID 96546435) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
PubChem CID96546435
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
SMILESCc1noc(C)c1[C@H](C)NC(=O)N[C@@H](C)c1nccs1
InChIInChI=1S/C13H18N4O2S/c1-7(11-8(2)17-19-10(11)4)15-13(18)16-9(3)12-14-5-6-20-12/h5-7,9H,1-4H3,(H2,15,16,18)/t7-,9-/m0/s1
InChIKeyVTXYBOAVKVECQT-CBAPKCEASA-N
XLogP2.87
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-(2-methylphenyl)ethyl]-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 97312027
2-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 144903789
2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 63613076
1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 99856758
1-[(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]urea
CID 95905111
methyl 2-oxo-2-[1-(1,3-thiazol-2-yl)ethylamino]acetate
CID 112617326
2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoylamino]acetic acid
CID 79242440
(2R)-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828295
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-hydroxypentan-3-yl)urea
CID 111455508
2-bromo-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyridine-3-carboxamide
CID 103755407
2-hydroxy-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 130693463
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,2-difluoroacetamide
CID 103515802

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea (CID 96546435) is 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea is Cc1noc(C)c1[C@H](C)NC(=O)N[C@@H](C)c1nccs1.
What is the InChIKey of 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is VTXYBOAVKVECQT-CBAPKCEASA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-7(11-8(2)17-19-10(11)4)15-13(18)16-9(3)12-14-5-6-20-12/h5-7,9H,1-4H3,(H2,15,16,18)/t7-,9-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 294.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 96546435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).