3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

C18H22FN3OS — CID 97055833

IUPAC3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCN(Cc1nccs1)C(=O)N[C@H](c1ccccc1F)C1CCCC1
InChIInChI=1S/C18H22FN3OS/c1-22(12-16-20-10-11-24-16)18(23)21-17(13-6-2-3-7-13)14-8-4-5-9-15(14)19/h4-5,8-11,13,17H,2-3,6-7,12H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyJPILMSDGCPZKDB-KRWDZBQOSA-N
MW347.46 g/mol
LogP4.36
Rot. Bonds5

About 3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 97055833) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID97055833
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCN(Cc1nccs1)C(=O)N[C@H](c1ccccc1F)C1CCCC1
InChIInChI=1S/C18H22FN3OS/c1-22(12-16-20-10-11-24-16)18(23)21-17(13-6-2-3-7-13)14-8-4-5-9-15(14)19/h4-5,8-11,13,17H,2-3,6-7,12H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyJPILMSDGCPZKDB-KRWDZBQOSA-N
XLogP4.36
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (CID 97055833) is 3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is CN(Cc1nccs1)C(=O)N[C@H](c1ccccc1F)C1CCCC1.
What is the InChIKey of 3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is JPILMSDGCPZKDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-22(12-16-20-10-11-24-16)18(23)21-17(13-6-2-3-7-13)14-8-4-5-9-15(14)19/h4-5,8-11,13,17H,2-3,6-7,12H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of 3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 347.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 97055833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).