3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid

C18H22F2N2O2S2 — CID 46183436

IUPAC3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)c2nc(C3CCC(F)(F)CC3)cs2)s1
InChIInChI=1S/C18H22F2N2O2S2/c1-12-2-3-14(26-12)10-22(9-6-16(23)24)17-21-15(11-25-17)13-4-7-18(19,20)8-5-13/h2-3,11,13H,4-10H2,1H3,(H,23,24)
InChIKeyPPVPBVSDDKTQRT-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.29
Rot. Bonds7

About 3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid

3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid (PubChem CID 46183436) has the molecular formula C18H22F2N2O2S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid
PubChem CID46183436
Molecular FormulaC18H22F2N2O2S2
Molecular Weight400.52 g/mol
Exact Mass400.11
IUPAC Name3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)c2nc(C3CCC(F)(F)CC3)cs2)s1
InChIInChI=1S/C18H22F2N2O2S2/c1-12-2-3-14(26-12)10-22(9-6-16(23)24)17-21-15(11-25-17)13-4-7-18(19,20)8-5-13/h2-3,11,13H,4-10H2,1H3,(H,23,24)
InChIKeyPPVPBVSDDKTQRT-UHFFFAOYSA-N
XLogP5.29
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid (CID 46183436) is 3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid is Cc1ccc(CN(CCC(=O)O)c2nc(C3CCC(F)(F)CC3)cs2)s1.
What is the InChIKey of 3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid?
The InChIKey is PPVPBVSDDKTQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O2S2/c1-12-2-3-14(26-12)10-22(9-6-16(23)24)17-21-15(11-25-17)13-4-7-18(19,20)8-5-13/h2-3,11,13H,4-10H2,1H3,(H,23,24).
What are the key properties of 3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid?
3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid has a molecular weight of 400.52 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 46183436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).