N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C35H44N6O3S — CID 70686453

IUPACN-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C35H44N6O3S/c42-32(39-19-13-27(14-20-39)38-17-7-2-8-18-38)30(23-26-24-45-31-12-6-5-11-29(26)31)37-34(44)40-21-15-35(16-22-40)33(43)36-25-41(35)28-9-3-1-4-10-28/h1,3-6,9-12,24,27,30H,2,7-8,13-23,25H2,(H,36,43)(H,37,44)/t30-/m1/s1
InChIKeySEOYWDQOGDAFAG-SSEXGKCCSA-N
MW628.84 g/mol
LogP4.43
Rot. Bonds6

About N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 70686453) has the molecular formula C35H44N6O3S and a molecular weight of 628.84 g/mol. Its IUPAC name is N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID70686453
Molecular FormulaC35H44N6O3S
Molecular Weight628.84 g/mol
Exact Mass628.32
IUPAC NameN-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C35H44N6O3S/c42-32(39-19-13-27(14-20-39)38-17-7-2-8-18-38)30(23-26-24-45-31-12-6-5-11-29(26)31)37-34(44)40-21-15-35(16-22-40)33(43)36-25-41(35)28-9-3-1-4-10-28/h1,3-6,9-12,24,27,30H,2,7-8,13-23,25H2,(H,36,43)(H,37,44)/t30-/m1/s1
InChIKeySEOYWDQOGDAFAG-SSEXGKCCSA-N
XLogP4.43
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.84
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 70686453) is N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is SEOYWDQOGDAFAG-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H44N6O3S/c42-32(39-19-13-27(14-20-39)38-17-7-2-8-18-38)30(23-26-24-45-31-12-6-5-11-29(26)31)37-34(44)40-21-15-35(16-22-40)33(43)36-25-41(35)28-9-3-1-4-10-28/h1,3-6,9-12,24,27,30H,2,7-8,13-23,25H2,(H,36,43)(H,37,44)/t30-/m1/s1.
What are the key properties of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 628.84 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 70686453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).