1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea

C22H29FN4O2S — CID 97073734

IUPAC1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea
SMILESCc1csc(C2(NC(=O)Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)c(F)c3)CCCC2)n1
InChIInChI=1S/C22H29FN4O2S/c1-14-13-30-20(24-14)22(8-4-5-9-22)26-21(28)25-17-6-7-19(18(23)10-17)27-11-15(2)29-16(3)12-27/h6-7,10,13,15-16H,4-5,8-9,11-12H2,1-3H3,(H2,25,26,28)/t15-,16+
InChIKeyPBIYLBYLDNNLMH-IYBDPMFKSA-N
MW432.57 g/mol
LogP4.80
Rot. Bonds4

About 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea

1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea (PubChem CID 97073734) has the molecular formula C22H29FN4O2S and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea.

Molecular Properties

Compound Name1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea
PubChem CID97073734
Molecular FormulaC22H29FN4O2S
Molecular Weight432.57 g/mol
Exact Mass432.20
IUPAC Name1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea
SMILESCc1csc(C2(NC(=O)Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)c(F)c3)CCCC2)n1
InChIInChI=1S/C22H29FN4O2S/c1-14-13-30-20(24-14)22(8-4-5-9-22)26-21(28)25-17-6-7-19(18(23)10-17)27-11-15(2)29-16(3)12-27/h6-7,10,13,15-16H,4-5,8-9,11-12H2,1-3H3,(H2,25,26,28)/t15-,16+
InChIKeyPBIYLBYLDNNLMH-IYBDPMFKSA-N
XLogP4.80
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.80
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,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea?
The IUPAC name of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea (CID 97073734) is 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea.
What is the SMILES notation for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea?
The canonical SMILES for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea is Cc1csc(C2(NC(=O)Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)c(F)c3)CCCC2)n1.
What is the InChIKey of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea?
The InChIKey is PBIYLBYLDNNLMH-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H29FN4O2S/c1-14-13-30-20(24-14)22(8-4-5-9-22)26-21(28)25-17-6-7-19(18(23)10-17)27-11-15(2)29-16(3)12-27/h6-7,10,13,15-16H,4-5,8-9,11-12H2,1-3H3,(H2,25,26,28)/t15-,16+.
What are the key properties of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea?
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea has a molecular weight of 432.57 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]urea is sourced from PubChem (CID 97073734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).