(E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one

C19H27N3O2S — CID 176557496

IUPAC(E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one
SMILESCc1ccc(C(=O)N2CC3(CCN(C(=O)/C=C/CN(C)C)CC3)C2)s1
InChIInChI=1S/C19H27N3O2S/c1-15-6-7-16(25-15)18(24)22-13-19(14-22)8-11-21(12-9-19)17(23)5-4-10-20(2)3/h4-7H,8-14H2,1-3H3/b5-4+
InChIKeyHXZHYDBWNWNTEU-SNAWJCMRSA-N
MW361.51 g/mol
LogP2.24
Rot. Bonds4

About (E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one (PubChem CID 176557496) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one
PubChem CID176557496
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name(E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one
SMILESCc1ccc(C(=O)N2CC3(CCN(C(=O)/C=C/CN(C)C)CC3)C2)s1
InChIInChI=1S/C19H27N3O2S/c1-15-6-7-16(25-15)18(24)22-13-19(14-22)8-11-21(12-9-19)17(23)5-4-10-20(2)3/h4-7H,8-14H2,1-3H3/b5-4+
InChIKeyHXZHYDBWNWNTEU-SNAWJCMRSA-N
XLogP2.24
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one
CID 176557819
(3-hydroxy-3-methylpyrrolidin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 103726749
(E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one
CID 176557701
(E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one
CID 129306632
methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate
CID 146076860
(E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane
CID 144717640
[3-(aminomethyl)-3-(oxan-4-yl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 146103629
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 176557567
4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
CID 90739083
N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide
CID 176557413
1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one
CID 3333851

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one (CID 176557496) is (E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one is Cc1ccc(C(=O)N2CC3(CCN(C(=O)/C=C/CN(C)C)CC3)C2)s1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one?
The InChIKey is HXZHYDBWNWNTEU-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-15-6-7-16(25-15)18(24)22-13-19(14-22)8-11-21(12-9-19)17(23)5-4-10-20(2)3/h4-7H,8-14H2,1-3H3/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one has a molecular weight of 361.51 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one is sourced from PubChem (CID 176557496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).