3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea

C18H22FN3OS — CID 124887475

IUPAC3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncsc1CN(C)C(=O)N[C@@H]1CC[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C18H22FN3OS/c1-12-17(24-11-20-12)10-22(2)18(23)21-16-7-6-14(9-16)13-4-3-5-15(19)8-13/h3-5,8,11,14,16H,6-7,9-10H2,1-2H3,(H,21,23)/t14-,16+/m0/s1
InChIKeyPHAXPMIMKBFZEC-GOEBONIOSA-N
MW347.46 g/mol
LogP4.07
Rot. Bonds4

About 3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea

3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 124887475) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID124887475
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncsc1CN(C)C(=O)N[C@@H]1CC[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C18H22FN3OS/c1-12-17(24-11-20-12)10-22(2)18(23)21-16-7-6-14(9-16)13-4-3-5-15(19)8-13/h3-5,8,11,14,16H,6-7,9-10H2,1-2H3,(H,21,23)/t14-,16+/m0/s1
InChIKeyPHAXPMIMKBFZEC-GOEBONIOSA-N
XLogP4.07
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (CID 124887475) is 3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is Cc1ncsc1CN(C)C(=O)N[C@@H]1CC[C@H](c2cccc(F)c2)C1.
What is the InChIKey of 3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is PHAXPMIMKBFZEC-GOEBONIOSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-12-17(24-11-20-12)10-22(2)18(23)21-16-7-6-14(9-16)13-4-3-5-15(19)8-13/h3-5,8,11,14,16H,6-7,9-10H2,1-2H3,(H,21,23)/t14-,16+/m0/s1.
What are the key properties of 3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 347.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 124887475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).