1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea

C21H29FN4O2S — CID 100853661

IUPAC1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
SMILESC[C@@H]1CN(c2ccc(NC(=O)NC[C@H](c3cccs3)N(C)C)cc2F)C[C@@H](C)O1
InChIInChI=1S/C21H29FN4O2S/c1-14-12-26(13-15(2)28-14)18-8-7-16(10-17(18)22)24-21(27)23-11-19(25(3)4)20-6-5-9-29-20/h5-10,14-15,19H,11-13H2,1-4H3,(H2,23,24,27)/t14-,15-,19-/m1/s1
InChIKeyPRPMLKFYHNBGTJ-SPYBWZPUSA-N
MW420.55 g/mol
LogP3.93
Rot. Bonds6

About 1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea

1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea (PubChem CID 100853661) has the molecular formula C21H29FN4O2S and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
PubChem CID100853661
Molecular FormulaC21H29FN4O2S
Molecular Weight420.55 g/mol
Exact Mass420.20
IUPAC Name1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
SMILESC[C@@H]1CN(c2ccc(NC(=O)NC[C@H](c3cccs3)N(C)C)cc2F)C[C@@H](C)O1
InChIInChI=1S/C21H29FN4O2S/c1-14-12-26(13-15(2)28-14)18-8-7-16(10-17(18)22)24-21(27)23-11-19(25(3)4)20-6-5-9-29-20/h5-10,14-15,19H,11-13H2,1-4H3,(H2,23,24,27)/t14-,15-,19-/m1/s1
InChIKeyPRPMLKFYHNBGTJ-SPYBWZPUSA-N
XLogP3.93
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.93
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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Related Compounds

1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
CID 94189699
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide
CID 55747141
1-(4-chlorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 18588947
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea
CID 97256038
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea
CID 55746547
1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
CID 52507747
1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]urea
CID 51122260
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94647091
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-thiophen-2-ylacetamide
CID 55877812
2-chloro-N-cyclopropyl-4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamoylamino]benzamide
CID 51118835

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea?
The IUPAC name of 1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea (CID 100853661) is 1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea.
What is the SMILES notation for 1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea?
The canonical SMILES for 1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea is C[C@@H]1CN(c2ccc(NC(=O)NC[C@H](c3cccs3)N(C)C)cc2F)C[C@@H](C)O1.
What is the InChIKey of 1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea?
The InChIKey is PRPMLKFYHNBGTJ-SPYBWZPUSA-N. The full InChI is InChI=1S/C21H29FN4O2S/c1-14-12-26(13-15(2)28-14)18-8-7-16(10-17(18)22)24-21(27)23-11-19(25(3)4)20-6-5-9-29-20/h5-10,14-15,19H,11-13H2,1-4H3,(H2,23,24,27)/t14-,15-,19-/m1/s1.
What are the key properties of 1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea?
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea has a molecular weight of 420.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea is sourced from PubChem (CID 100853661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).