N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide

C31H39N3O2S — CID 142573428

IUPACN-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESCOc1ccccc1N1CCC2(CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)CC1
InChIInChI=1S/C31H39N3O2S/c1-36-29-7-3-2-6-28(29)34-21-15-31(16-22-34)13-19-33(20-14-31)18-5-4-17-32-30(35)26-10-8-25(9-11-26)27-12-23-37-24-27/h2-3,6-12,23-24H,4-5,13-22H2,1H3,(H,32,35)
InChIKeyYTLHBRBFQQCIBL-UHFFFAOYSA-N
MW517.74 g/mol
LogP6.32
Rot. Bonds9

About N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide

N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 142573428) has the molecular formula C31H39N3O2S and a molecular weight of 517.74 g/mol. Its IUPAC name is N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID142573428
Molecular FormulaC31H39N3O2S
Molecular Weight517.74 g/mol
Exact Mass517.28
IUPAC NameN-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESCOc1ccccc1N1CCC2(CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)CC1
InChIInChI=1S/C31H39N3O2S/c1-36-29-7-3-2-6-28(29)34-21-15-31(16-22-34)13-19-33(20-14-31)18-5-4-17-32-30(35)26-10-8-25(9-11-26)27-12-23-37-24-27/h2-3,6-12,23-24H,4-5,13-22H2,1H3,(H,32,35)
InChIKeyYTLHBRBFQQCIBL-UHFFFAOYSA-N
XLogP6.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.74
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide (CID 142573428) is N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide is COc1ccccc1N1CCC2(CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)CC1.
What is the InChIKey of N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is YTLHBRBFQQCIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2S/c1-36-29-7-3-2-6-28(29)34-21-15-31(16-22-34)13-19-33(20-14-31)18-5-4-17-32-30(35)26-10-8-25(9-11-26)27-12-23-37-24-27/h2-3,6-12,23-24H,4-5,13-22H2,1H3,(H,32,35).
What are the key properties of N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide has a molecular weight of 517.74 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 142573428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).