N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide

C26H29N3O3S — CID 74224878

IUPACN-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cccs1)C(=O)N1CCC2(CCN(C(=O)C#Cc3ccccc3)CC2)C1
InChIInChI=1S/C26H29N3O3S/c1-20(30)27-23(18-22-8-5-17-33-22)25(32)29-16-13-26(19-29)11-14-28(15-12-26)24(31)10-9-21-6-3-2-4-7-21/h2-8,17,23H,11-16,18-19H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyOMFCTLXNDBTIIJ-QHCPKHFHSA-N
MW463.60 g/mol
LogP2.69
Rot. Bonds4

About N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide

N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide (PubChem CID 74224878) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide
PubChem CID74224878
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC NameN-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cccs1)C(=O)N1CCC2(CCN(C(=O)C#Cc3ccccc3)CC2)C1
InChIInChI=1S/C26H29N3O3S/c1-20(30)27-23(18-22-8-5-17-33-22)25(32)29-16-13-26(19-29)11-14-28(15-12-26)24(31)10-9-21-6-3-2-4-7-21/h2-8,17,23H,11-16,18-19H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyOMFCTLXNDBTIIJ-QHCPKHFHSA-N
XLogP2.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]acetamide
CID 3867468
methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate
CID 3718479
(2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125170674
methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate
CID 5011056
3-methyl-1-(2-methyl-3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119257607
(3R)-3-methyl-1-[(2R)-2-methyl-3-thiophen-2-ylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124693497
methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate
CID 150008705
3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256100
[1-(2-azaspiro[4.5]decan-2-yl)-1-oxo-3-phenylpropan-2-yl]urea
CID 136528201
1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
CID 3775847
N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3809085
methyl N-[1-(2,8-diazaspiro[4.5]decan-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 166197318

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide (CID 74224878) is N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cccs1)C(=O)N1CCC2(CCN(C(=O)C#Cc3ccccc3)CC2)C1.
What is the InChIKey of N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide?
The InChIKey is OMFCTLXNDBTIIJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-20(30)27-23(18-22-8-5-17-33-22)25(32)29-16-13-26(19-29)11-14-28(15-12-26)24(31)10-9-21-6-3-2-4-7-21/h2-8,17,23H,11-16,18-19H2,1H3,(H,27,30)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide?
N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide has a molecular weight of 463.60 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-thiophen-2-ylpropan-2-yl]acetamide is sourced from PubChem (CID 74224878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).