1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea

C29H32N4O2S2 — CID 59499346

IUPAC1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea
SMILESO=C(Nc1nc(-c2ccccc2)cs1)N(CCC(c1ccccc1)c1cccs1)CCN1CCOCC1
InChIInChI=1S/C29H32N4O2S2/c34-29(31-28-30-26(22-37-28)24-10-5-2-6-11-24)33(16-15-32-17-19-35-20-18-32)14-13-25(27-12-7-21-36-27)23-8-3-1-4-9-23/h1-12,21-22,25H,13-20H2,(H,30,31,34)
InChIKeyISCSTERLGNKOAG-UHFFFAOYSA-N
MW532.74 g/mol
LogP6.26
Rot. Bonds10

About 1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea

1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea (PubChem CID 59499346) has the molecular formula C29H32N4O2S2 and a molecular weight of 532.74 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea
PubChem CID59499346
Molecular FormulaC29H32N4O2S2
Molecular Weight532.74 g/mol
Exact Mass532.20
IUPAC Name1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea
SMILESO=C(Nc1nc(-c2ccccc2)cs1)N(CCC(c1ccccc1)c1cccs1)CCN1CCOCC1
InChIInChI=1S/C29H32N4O2S2/c34-29(31-28-30-26(22-37-28)24-10-5-2-6-11-24)33(16-15-32-17-19-35-20-18-32)14-13-25(27-12-7-21-36-27)23-8-3-1-4-9-23/h1-12,21-22,25H,13-20H2,(H,30,31,34)
InChIKeyISCSTERLGNKOAG-UHFFFAOYSA-N
XLogP6.26
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.74
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea (CID 59499346) is 1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea is O=C(Nc1nc(-c2ccccc2)cs1)N(CCC(c1ccccc1)c1cccs1)CCN1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea?
The InChIKey is ISCSTERLGNKOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S2/c34-29(31-28-30-26(22-37-28)24-10-5-2-6-11-24)33(16-15-32-17-19-35-20-18-32)14-13-25(27-12-7-21-36-27)23-8-3-1-4-9-23/h1-12,21-22,25H,13-20H2,(H,30,31,34).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea?
1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea has a molecular weight of 532.74 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea is sourced from PubChem (CID 59499346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).