(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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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).