N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide

C14H20N2OS — CID 54984704

IUPACN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide
SMILESCCC(C)C(=O)N(C)Cc1cc(C#CCN)cs1
InChIInChI=1S/C14H20N2OS/c1-4-11(2)14(17)16(3)9-13-8-12(10-18-13)6-5-7-15/h8,10-11H,4,7,9,15H2,1-3H3
InChIKeyBNMGCLZMZIJPAC-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.06
Rot. Bonds4

About N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide (PubChem CID 54984704) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide
PubChem CID54984704
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide
SMILESCCC(C)C(=O)N(C)Cc1cc(C#CCN)cs1
InChIInChI=1S/C14H20N2OS/c1-4-11(2)14(17)16(3)9-13-8-12(10-18-13)6-5-7-15/h8,10-11H,4,7,9,15H2,1-3H3
InChIKeyBNMGCLZMZIJPAC-UHFFFAOYSA-N
XLogP2.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-methylsulfanylacetamide
CID 54984752
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 62670361
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,5-dimethyloxolane-2-carboxamide
CID 81330593
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide
CID 83135715
4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene
CID 114959540
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-N-methylpyridine-4-carboxamide
CID 81436154
3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea
CID 79161491
3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 79850307
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
CID 79154642
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,3,4,4-tetramethylpentanamide
CID 63832419
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbutanamide
CID 61394474
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide (CID 54984704) is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide is CCC(C)C(=O)N(C)Cc1cc(C#CCN)cs1.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide?
The InChIKey is BNMGCLZMZIJPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-4-11(2)14(17)16(3)9-13-8-12(10-18-13)6-5-7-15/h8,10-11H,4,7,9,15H2,1-3H3.
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide?
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide has a molecular weight of 264.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide is sourced from PubChem (CID 54984704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).