N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane

C27H42N6O2S — CID 166161467

IUPACN-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane
SMILESC=C/C=C\c1cnc(CN(C)C)s1.CC.CC1=C(N)N=CC(NC(=O)C(=O)N2CCCC(C)C2)C=C1
InChIInChI=1S/C15H22N4O2.C10H14N2S.C2H6/c1-10-4-3-7-19(9-10)15(21)14(20)18-12-6-5-11(2)13(16)17-8-12;1-4-5-6-9-7-11-10(13-9)8-12(2)3;1-2/h5-6,8,10,12H,3-4,7,9,16H2,1-2H3,(H,18,20);4-7H,1,8H2,2-3H3;1-2H3/b;6-5-;
InChIKeyLAAACMXWXFZUFY-XRPAZMCKSA-N
MW514.74 g/mol
LogP3.99
Rot. Bonds5

About N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane

N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane (PubChem CID 166161467) has the molecular formula C27H42N6O2S and a molecular weight of 514.74 g/mol. Its IUPAC name is N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane.

Molecular Properties

Compound NameN-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane
PubChem CID166161467
Molecular FormulaC27H42N6O2S
Molecular Weight514.74 g/mol
Exact Mass514.31
IUPAC NameN-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane
SMILESC=C/C=C\c1cnc(CN(C)C)s1.CC.CC1=C(N)N=CC(NC(=O)C(=O)N2CCCC(C)C2)C=C1
InChIInChI=1S/C15H22N4O2.C10H14N2S.C2H6/c1-10-4-3-7-19(9-10)15(21)14(20)18-12-6-5-11(2)13(16)17-8-12;1-4-5-6-9-7-11-10(13-9)8-12(2)3;1-2/h5-6,8,10,12H,3-4,7,9,16H2,1-2H3,(H,18,20);4-7H,1,8H2,2-3H3;1-2H3/b;6-5-;
InChIKeyLAAACMXWXFZUFY-XRPAZMCKSA-N
XLogP3.99
TPSA103.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.74
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane?
The IUPAC name of N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane (CID 166161467) is N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane.
What is the SMILES notation for N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane?
The canonical SMILES for N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane is C=C/C=C\c1cnc(CN(C)C)s1.CC.CC1=C(N)N=CC(NC(=O)C(=O)N2CCCC(C)C2)C=C1.
What is the InChIKey of N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane?
The InChIKey is LAAACMXWXFZUFY-XRPAZMCKSA-N. The full InChI is InChI=1S/C15H22N4O2.C10H14N2S.C2H6/c1-10-4-3-7-19(9-10)15(21)14(20)18-12-6-5-11(2)13(16)17-8-12;1-4-5-6-9-7-11-10(13-9)8-12(2)3;1-2/h5-6,8,10,12H,3-4,7,9,16H2,1-2H3,(H,18,20);4-7H,1,8H2,2-3H3;1-2H3/b;6-5-;.
What are the key properties of N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane?
N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane has a molecular weight of 514.74 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-6-methyl-3H-azepin-3-yl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide;1-[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;ethane is sourced from PubChem (CID 166161467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).