1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

C12H16F3N3O2S — CID 111455772

IUPAC1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESO=C(NCc1nc(C(F)(F)F)cs1)NCC1(O)CCCC1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)8-6-21-9(18-8)5-16-10(19)17-7-11(20)3-1-2-4-11/h6,20H,1-5,7H2,(H2,16,17,19)
InChIKeyXIFWNXMBXYBTOR-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.27
Rot. Bonds4

About 1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (PubChem CID 111455772) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
PubChem CID111455772
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESO=C(NCc1nc(C(F)(F)F)cs1)NCC1(O)CCCC1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)8-6-21-9(18-8)5-16-10(19)17-7-11(20)3-1-2-4-11/h6,20H,1-5,7H2,(H2,16,17,19)
InChIKeyXIFWNXMBXYBTOR-UHFFFAOYSA-N
XLogP2.27
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 71989897
1-[(2S)-4-methoxy-4-methylpentan-2-yl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 97583898
1-[(2R)-4-methoxy-4-methylpentan-2-yl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 97583899
1-[(2-Hydroxycyclopentyl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 109398697
1-Ethyl-3-(2-hydroxy-2-propylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109515494
1-Ethyl-3-(2-hydroxy-2-propylpentyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 109515495
3-hydroxy-4-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide
CID 109952123
1-(3-Ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 111450720
1-hydroxy-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxamide
CID 111450807
2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide
CID 111455770
1-(2-Ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 111455775
1-(2-Hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 111455779

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The IUPAC name of 1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (CID 111455772) is 1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.
What is the SMILES notation for 1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The canonical SMILES for 1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is O=C(NCc1nc(C(F)(F)F)cs1)NCC1(O)CCCC1.
What is the InChIKey of 1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The InChIKey is XIFWNXMBXYBTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c13-12(14,15)8-6-21-9(18-8)5-16-10(19)17-7-11(20)3-1-2-4-11/h6,20H,1-5,7H2,(H2,16,17,19).
What are the key properties of 1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 323.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclopentyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 111455772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).