[(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C28H30FN3O2S — CID 153140157

IUPAC[(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@H](C(C)C)[C@H]2CCc2nc3ccccc3o2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C28H30FN3O2S/c1-17(2)21-7-6-16-32(23(21)14-15-25-31-22-8-4-5-9-24(22)34-25)28(33)26-27(35-18(3)30-26)19-10-12-20(29)13-11-19/h4-5,8-13,17,21,23H,6-7,14-16H2,1-3H3/t21-,23+/m0/s1
InChIKeyVYLVWJPVPFEHOZ-JTHBVZDNSA-N
MW491.63 g/mol
LogP6.91
Rot. Bonds6

About [(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 153140157) has the molecular formula C28H30FN3O2S and a molecular weight of 491.63 g/mol. Its IUPAC name is [(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID153140157
Molecular FormulaC28H30FN3O2S
Molecular Weight491.63 g/mol
Exact Mass491.20
IUPAC Name[(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@H](C(C)C)[C@H]2CCc2nc3ccccc3o2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C28H30FN3O2S/c1-17(2)21-7-6-16-32(23(21)14-15-25-31-22-8-4-5-9-24(22)34-25)28(33)26-27(35-18(3)30-26)19-10-12-20(29)13-11-19/h4-5,8-13,17,21,23H,6-7,14-16H2,1-3H3/t21-,23+/m0/s1
InChIKeyVYLVWJPVPFEHOZ-JTHBVZDNSA-N
XLogP6.91
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 153140157) is [(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCC[C@@H](C(C)C)[C@H]2CCc2nc3ccccc3o2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is VYLVWJPVPFEHOZ-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H30FN3O2S/c1-17(2)21-7-6-16-32(23(21)14-15-25-31-22-8-4-5-9-24(22)34-25)28(33)26-27(35-18(3)30-26)19-10-12-20(29)13-11-19/h4-5,8-13,17,21,23H,6-7,14-16H2,1-3H3/t21-,23+/m0/s1.
What are the key properties of [(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 491.63 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[2-(1,3-benzoxazol-2-yl)ethyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 153140157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).