1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide

C19H29N3O2S — CID 68906263

IUPAC1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide
SMILESCC(=CCCC1(C(N)=O)CCC(c2cccs2)(N(C)C)CC1)C(N)=O
InChIInChI=1S/C19H29N3O2S/c1-14(16(20)23)6-4-8-18(17(21)24)9-11-19(12-10-18,22(2)3)15-7-5-13-25-15/h5-7,13H,4,8-12H2,1-3H3,(H2,20,23)(H2,21,24)
InChIKeyJSWMZXFMFOXGPS-UHFFFAOYSA-N
MW363.53 g/mol
LogP2.76
Rot. Bonds7

About 1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide

1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide (PubChem CID 68906263) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide
PubChem CID68906263
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide
SMILESCC(=CCCC1(C(N)=O)CCC(c2cccs2)(N(C)C)CC1)C(N)=O
InChIInChI=1S/C19H29N3O2S/c1-14(16(20)23)6-4-8-18(17(21)24)9-11-19(12-10-18,22(2)3)15-7-5-13-25-15/h5-7,13H,4,8-12H2,1-3H3,(H2,20,23)(H2,21,24)
InChIKeyJSWMZXFMFOXGPS-UHFFFAOYSA-N
XLogP2.76
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
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 1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide (CID 68906263) is 1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide is CC(=CCCC1(C(N)=O)CCC(c2cccs2)(N(C)C)CC1)C(N)=O.
What is the InChIKey of 1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide?
The InChIKey is JSWMZXFMFOXGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-14(16(20)23)6-4-8-18(17(21)24)9-11-19(12-10-18,22(2)3)15-7-5-13-25-15/h5-7,13H,4,8-12H2,1-3H3,(H2,20,23)(H2,21,24).
What are the key properties of 1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide?
1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide has a molecular weight of 363.53 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-4-methyl-5-oxopent-3-enyl)-4-(dimethylamino)-4-thiophen-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 68906263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).