N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide

C33H52N6O3S — CID 154623853

IUPACN-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CN(C(=O)C(CC2CCNCC2)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C33H52N6O3S/c40-30(35-22-26-7-4-20-43-26)27-23-39(17-10-28(27)37-32(42)38-18-13-33(11-12-33)14-19-38)31(41)29(21-24-8-15-34-16-9-24)36-25-5-2-1-3-6-25/h4,7,20,24-25,27-29,34,36H,1-3,5-6,8-19,21-23H2,(H,35,40)(H,37,42)/t27-,28+,29?/m0/s1
InChIKeyJWJVRUOXORSRHO-POZJPKTBSA-N
MW612.89 g/mol
LogP3.85
Rot. Bonds9

About N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide

N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 154623853) has the molecular formula C33H52N6O3S and a molecular weight of 612.89 g/mol. Its IUPAC name is N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID154623853
Molecular FormulaC33H52N6O3S
Molecular Weight612.89 g/mol
Exact Mass612.38
IUPAC NameN-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CN(C(=O)C(CC2CCNCC2)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C33H52N6O3S/c40-30(35-22-26-7-4-20-43-26)27-23-39(17-10-28(27)37-32(42)38-18-13-33(11-12-33)14-19-38)31(41)29(21-24-8-15-34-16-9-24)36-25-5-2-1-3-6-25/h4,7,20,24-25,27-29,34,36H,1-3,5-6,8-19,21-23H2,(H,35,40)(H,37,42)/t27-,28+,29?/m0/s1
InChIKeyJWJVRUOXORSRHO-POZJPKTBSA-N
XLogP3.85
TPSA105.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.89
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The IUPAC name of N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 154623853) is N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is O=C(NCc1cccs1)[C@H]1CN(C(=O)C(CC2CCNCC2)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2.
What is the InChIKey of N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is JWJVRUOXORSRHO-POZJPKTBSA-N. The full InChI is InChI=1S/C33H52N6O3S/c40-30(35-22-26-7-4-20-43-26)27-23-39(17-10-28(27)37-32(42)38-18-13-33(11-12-33)14-19-38)31(41)29(21-24-8-15-34-16-9-24)36-25-5-2-1-3-6-25/h4,7,20,24-25,27-29,34,36H,1-3,5-6,8-19,21-23H2,(H,35,40)(H,37,42)/t27-,28+,29?/m0/s1.
What are the key properties of N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 612.89 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[2-(cyclohexylamino)-3-piperidin-4-ylpropanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 154623853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).