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

C36H45FN4O4S — CID 91414168

IUPAC6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)N[C@H](CC2CCOCC2)C2CCNCC2)CCCC1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C36H45FN4O4S/c37-28-9-8-27-22-32(46-31(27)23-28)34(43)41-36(14-4-5-15-36)35(44)40-30(21-24-6-2-1-3-7-24)33(42)39-29(26-10-16-38-17-11-26)20-25-12-18-45-19-13-25/h1-3,6-9,22-23,25-26,29-30,38H,4-5,10-21H2,(H,39,42)(H,40,44)(H,41,43)/t29-,30?/m1/s1
InChIKeyDGQSPLMFVJJYFB-IDCGIGBZSA-N
MW648.85 g/mol
LogP5.11
Rot. Bonds11

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

6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 91414168) has the molecular formula C36H45FN4O4S and a molecular weight of 648.85 g/mol. Its IUPAC name is 6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID91414168
Molecular FormulaC36H45FN4O4S
Molecular Weight648.85 g/mol
Exact Mass648.31
IUPAC Name6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)N[C@H](CC2CCOCC2)C2CCNCC2)CCCC1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C36H45FN4O4S/c37-28-9-8-27-22-32(46-31(27)23-28)34(43)41-36(14-4-5-15-36)35(44)40-30(21-24-6-2-1-3-7-24)33(42)39-29(26-10-16-38-17-11-26)20-25-12-18-45-19-13-25/h1-3,6-9,22-23,25-26,29-30,38H,4-5,10-21H2,(H,39,42)(H,40,44)(H,41,43)/t29-,30?/m1/s1
InChIKeyDGQSPLMFVJJYFB-IDCGIGBZSA-N
XLogP5.11
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-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-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 91414168) is 6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)N[C@H](CC2CCOCC2)C2CCNCC2)CCCC1)c1cc2ccc(F)cc2s1.
What is the InChIKey of 6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DGQSPLMFVJJYFB-IDCGIGBZSA-N. The full InChI is InChI=1S/C36H45FN4O4S/c37-28-9-8-27-22-32(46-31(27)23-28)34(43)41-36(14-4-5-15-36)35(44)40-30(21-24-6-2-1-3-7-24)33(42)39-29(26-10-16-38-17-11-26)20-25-12-18-45-19-13-25/h1-3,6-9,22-23,25-26,29-30,38H,4-5,10-21H2,(H,39,42)(H,40,44)(H,41,43)/t29-,30?/m1/s1.
What are the key properties of 6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 648.85 g/mol, XLogP of 5.11, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91414168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).