1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea

C24H36N4O2S — CID 97257321

IUPAC1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea
SMILESCCc1nc([C@@H](C)NC(=O)Nc2ccc(CN(C[C@@H]3CCCCO3)C(C)C)cc2)cs1
InChIInChI=1S/C24H36N4O2S/c1-5-23-27-22(16-31-23)18(4)25-24(29)26-20-11-9-19(10-12-20)14-28(17(2)3)15-21-8-6-7-13-30-21/h9-12,16-18,21H,5-8,13-15H2,1-4H3,(H2,25,26,29)/t18-,21+/m1/s1
InChIKeyIYDKMQODXPBXBZ-NQIIRXRSSA-N
MW444.65 g/mol
LogP5.37
Rot. Bonds9

About 1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea

1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea (PubChem CID 97257321) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is 1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea
PubChem CID97257321
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC Name1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea
SMILESCCc1nc([C@@H](C)NC(=O)Nc2ccc(CN(C[C@@H]3CCCCO3)C(C)C)cc2)cs1
InChIInChI=1S/C24H36N4O2S/c1-5-23-27-22(16-31-23)18(4)25-24(29)26-20-11-9-19(10-12-20)14-28(17(2)3)15-21-8-6-7-13-30-21/h9-12,16-18,21H,5-8,13-15H2,1-4H3,(H2,25,26,29)/t18-,21+/m1/s1
InChIKeyIYDKMQODXPBXBZ-NQIIRXRSSA-N
XLogP5.37
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea with MolForge

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Related Compounds

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4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline
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3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline
CID 43591946
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(1-hydroxypentan-3-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea?
The IUPAC name of 1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea (CID 97257321) is 1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea.
What is the SMILES notation for 1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea?
The canonical SMILES for 1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea is CCc1nc([C@@H](C)NC(=O)Nc2ccc(CN(C[C@@H]3CCCCO3)C(C)C)cc2)cs1.
What is the InChIKey of 1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea?
The InChIKey is IYDKMQODXPBXBZ-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H36N4O2S/c1-5-23-27-22(16-31-23)18(4)25-24(29)26-20-11-9-19(10-12-20)14-28(17(2)3)15-21-8-6-7-13-30-21/h9-12,16-18,21H,5-8,13-15H2,1-4H3,(H2,25,26,29)/t18-,21+/m1/s1.
What are the key properties of 1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea?
1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea has a molecular weight of 444.65 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea is sourced from PubChem (CID 97257321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).