1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea

C17H22N4O2S — CID 95634852

IUPAC1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(N2CCO[C@@H](C)C2)cc1)c1nccs1
InChIInChI=1S/C17H22N4O2S/c1-12-11-21(8-9-23-12)15-5-3-14(4-6-15)20-17(22)19-13(2)16-18-7-10-24-16/h3-7,10,12-13H,8-9,11H2,1-2H3,(H2,19,20,22)/t12-,13-/m0/s1
InChIKeyZFOOCRFDRPWHQD-STQMWFEESA-N
MW346.46 g/mol
LogP3.25
Rot. Bonds4

About 1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea

1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea (PubChem CID 95634852) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
PubChem CID95634852
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(N2CCO[C@@H](C)C2)cc1)c1nccs1
InChIInChI=1S/C17H22N4O2S/c1-12-11-21(8-9-23-12)15-5-3-14(4-6-15)20-17(22)19-13(2)16-18-7-10-24-16/h3-7,10,12-13H,8-9,11H2,1-2H3,(H2,19,20,22)/t12-,13-/m0/s1
InChIKeyZFOOCRFDRPWHQD-STQMWFEESA-N
XLogP3.25
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea (CID 95634852) is 1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea is C[C@H](NC(=O)Nc1ccc(N2CCO[C@@H](C)C2)cc1)c1nccs1.
What is the InChIKey of 1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is ZFOOCRFDRPWHQD-STQMWFEESA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-11-21(8-9-23-12)15-5-3-14(4-6-15)20-17(22)19-13(2)16-18-7-10-24-16/h3-7,10,12-13H,8-9,11H2,1-2H3,(H2,19,20,22)/t12-,13-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 346.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 95634852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).