4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide

C25H30FN3O3S — CID 176933185

IUPAC4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)c1cc([C@@H]2CCCN(C(=O)CCc3nccs3)C2)c(F)c2cc(C(=O)N(C)C)oc12
InChIInChI=1S/C25H30FN3O3S/c1-15(2)17-12-18(23(26)19-13-20(32-24(17)19)25(31)28(3)4)16-6-5-10-29(14-16)22(30)8-7-21-27-9-11-33-21/h9,11-13,15-16H,5-8,10,14H2,1-4H3/t16-/m1/s1
InChIKeyLDHGIMCEYLLIEO-MRXNPFEDSA-N
MW471.60 g/mol
LogP5.19
Rot. Bonds6

About 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide

4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 176933185) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide
PubChem CID176933185
Molecular FormulaC25H30FN3O3S
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC Name4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)c1cc([C@@H]2CCCN(C(=O)CCc3nccs3)C2)c(F)c2cc(C(=O)N(C)C)oc12
InChIInChI=1S/C25H30FN3O3S/c1-15(2)17-12-18(23(26)19-13-20(32-24(17)19)25(31)28(3)4)16-6-5-10-29(14-16)22(30)8-7-21-27-9-11-33-21/h9,11-13,15-16H,5-8,10,14H2,1-4H3/t16-/m1/s1
InChIKeyLDHGIMCEYLLIEO-MRXNPFEDSA-N
XLogP5.19
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide (CID 176933185) is 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide is CC(C)c1cc([C@@H]2CCCN(C(=O)CCc3nccs3)C2)c(F)c2cc(C(=O)N(C)C)oc12.
What is the InChIKey of 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is LDHGIMCEYLLIEO-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c1-15(2)17-12-18(23(26)19-13-20(32-24(17)19)25(31)28(3)4)16-6-5-10-29(14-16)22(30)8-7-21-27-9-11-33-21/h9,11-13,15-16H,5-8,10,14H2,1-4H3/t16-/m1/s1.
What are the key properties of 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide?
4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[(3S)-1-[3-(1,3-thiazol-2-yl)propanoyl]piperidin-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 176933185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).