6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C36H45FN4O4S — CID 23627058

IUPAC6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C36H45FN4O4S/c37-29-9-8-28-21-32(46-31(28)22-29)34(43)40-36(14-4-5-15-36)35(44)39-30(20-25-6-2-1-3-7-25)33(42)38-23-26-10-16-41(17-11-26)24-27-12-18-45-19-13-27/h1-3,6-9,21-22,26-27,30H,4-5,10-20,23-24H2,(H,38,42)(H,39,44)(H,40,43)/t30-/m1/s1
InChIKeyHSUKCVLLCGNDMB-SSEXGKCCSA-N
MW648.85 g/mol
LogP5.07
Rot. Bonds11

About 6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 23627058) has the molecular formula C36H45FN4O4S and a molecular weight of 648.85 g/mol. Its IUPAC name is 6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID23627058
Molecular FormulaC36H45FN4O4S
Molecular Weight648.85 g/mol
Exact Mass648.31
IUPAC Name6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C36H45FN4O4S/c37-29-9-8-28-21-32(46-31(28)22-29)34(43)40-36(14-4-5-15-36)35(44)39-30(20-25-6-2-1-3-7-25)33(42)38-23-26-10-16-41(17-11-26)24-27-12-18-45-19-13-27/h1-3,6-9,21-22,26-27,30H,4-5,10-20,23-24H2,(H,38,42)(H,39,44)(H,40,43)/t30-/m1/s1
InChIKeyHSUKCVLLCGNDMB-SSEXGKCCSA-N
XLogP5.07
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 23627058) is 6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(F)cc2s1.
What is the InChIKey of 6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HSUKCVLLCGNDMB-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H45FN4O4S/c37-29-9-8-28-21-32(46-31(28)22-29)34(43)40-36(14-4-5-15-36)35(44)39-30(20-25-6-2-1-3-7-25)33(42)38-23-26-10-16-41(17-11-26)24-27-12-18-45-19-13-27/h1-3,6-9,21-22,26-27,30H,4-5,10-20,23-24H2,(H,38,42)(H,39,44)(H,40,43)/t30-/m1/s1.
What are the key properties of 6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 648.85 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23627058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).