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

C40H55N5O4S — CID 23627061

IUPAC6-(diethylamino)-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1
InChIInChI=1S/C40H55N5O4S/c1-3-45(4-2)33-13-12-32-25-36(50-35(32)26-33)38(47)43-40(18-8-9-19-40)39(48)42-34(24-29-10-6-5-7-11-29)37(46)41-27-30-14-20-44(21-15-30)28-31-16-22-49-23-17-31/h5-7,10-13,25-26,30-31,34H,3-4,8-9,14-24,27-28H2,1-2H3,(H,41,46)(H,42,48)(H,43,47)/t34-/m1/s1
InChIKeyXASFNZQMINANHS-UUWRZZSWSA-N
MW701.98 g/mol
LogP5.77
Rot. Bonds14

About 6-(diethylamino)-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-(diethylamino)-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 23627061) has the molecular formula C40H55N5O4S and a molecular weight of 701.98 g/mol. Its IUPAC name is 6-(diethylamino)-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-(diethylamino)-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 CID23627061
Molecular FormulaC40H55N5O4S
Molecular Weight701.98 g/mol
Exact Mass701.40
IUPAC Name6-(diethylamino)-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1
InChIInChI=1S/C40H55N5O4S/c1-3-45(4-2)33-13-12-32-25-36(50-35(32)26-33)38(47)43-40(18-8-9-19-40)39(48)42-34(24-29-10-6-5-7-11-29)37(46)41-27-30-14-20-44(21-15-30)28-31-16-22-49-23-17-31/h5-7,10-13,25-26,30-31,34H,3-4,8-9,14-24,27-28H2,1-2H3,(H,41,46)(H,42,48)(H,43,47)/t34-/m1/s1
InChIKeyXASFNZQMINANHS-UUWRZZSWSA-N
XLogP5.77
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.98
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(diethylamino)-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-(diethylamino)-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-(diethylamino)-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 23627061) is 6-(diethylamino)-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-(diethylamino)-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-(diethylamino)-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 CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1.
What is the InChIKey of 6-(diethylamino)-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 XASFNZQMINANHS-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H55N5O4S/c1-3-45(4-2)33-13-12-32-25-36(50-35(32)26-33)38(47)43-40(18-8-9-19-40)39(48)42-34(24-29-10-6-5-7-11-29)37(46)41-27-30-14-20-44(21-15-30)28-31-16-22-49-23-17-31/h5-7,10-13,25-26,30-31,34H,3-4,8-9,14-24,27-28H2,1-2H3,(H,41,46)(H,42,48)(H,43,47)/t34-/m1/s1.
What are the key properties of 6-(diethylamino)-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-(diethylamino)-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 701.98 g/mol, XLogP of 5.77, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylamino)-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 23627061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).