[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid

C18H18F3N5O3S — CID 146636267

IUPAC[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1
InChIInChI=1S/C18H18F3N5O3S/c19-18(20,21)7-12-6-13-14(23-8-24-16(13)30-12)25-10-3-9(15-22-1-2-29-15)4-11(5-10)26-17(27)28/h1-2,6,8-11,26H,3-5,7H2,(H,27,28)(H,23,24,25)/t9-,10+,11-/m0/s1
InChIKeyNFJFRMCUOJRGKE-AXFHLTTASA-N
MW441.44 g/mol
LogP4.17
Rot. Bonds5

About [(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid

[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid (PubChem CID 146636267) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is [(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
PubChem CID146636267
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Name[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1
InChIInChI=1S/C18H18F3N5O3S/c19-18(20,21)7-12-6-13-14(23-8-24-16(13)30-12)25-10-3-9(15-22-1-2-29-15)4-11(5-10)26-17(27)28/h1-2,6,8-11,26H,3-5,7H2,(H,27,28)(H,23,24,25)/t9-,10+,11-/m0/s1
InChIKeyNFJFRMCUOJRGKE-AXFHLTTASA-N
XLogP4.17
TPSA113.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid (CID 146636267) is [(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid is O=C(O)N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1.
What is the InChIKey of [(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is NFJFRMCUOJRGKE-AXFHLTTASA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c19-18(20,21)7-12-6-13-14(23-8-24-16(13)30-12)25-10-3-9(15-22-1-2-29-15)4-11(5-10)26-17(27)28/h1-2,6,8-11,26H,3-5,7H2,(H,27,28)(H,23,24,25)/t9-,10+,11-/m0/s1.
What are the key properties of [(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid?
[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 441.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 146636267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).