N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide

C14H22ClNOS — CID 106354910

IUPACN-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide
SMILESCC(C)C(CCCl)NC(=O)CCCc1cccs1
InChIInChI=1S/C14H22ClNOS/c1-11(2)13(8-9-15)16-14(17)7-3-5-12-6-4-10-18-12/h4,6,10-11,13H,3,5,7-9H2,1-2H3,(H,16,17)
InChIKeyAGPOEVWFZMBOKD-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.84
Rot. Bonds8

About N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide

N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide (PubChem CID 106354910) has the molecular formula C14H22ClNOS and a molecular weight of 287.86 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide
PubChem CID106354910
Molecular FormulaC14H22ClNOS
Molecular Weight287.86 g/mol
Exact Mass287.11
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide
SMILESCC(C)C(CCCl)NC(=O)CCCc1cccs1
InChIInChI=1S/C14H22ClNOS/c1-11(2)13(8-9-15)16-14(17)7-3-5-12-6-4-10-18-12/h4,6,10-11,13H,3,5,7-9H2,1-2H3,(H,16,17)
InChIKeyAGPOEVWFZMBOKD-UHFFFAOYSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide
CID 106355352
N-(4-bromobutan-2-yl)-4-thiophen-2-ylbutanamide
CID 83179701
N-(1-methoxypropan-2-yl)-4-thiophen-2-ylbutanamide
CID 78785345
ethyl 2-(4-thiophen-2-ylbutanoylamino)propanoate
CID 61343312
N-(2-chloro-1-phenylethyl)-4-thiophen-2-ylbutanamide
CID 114300037
N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 51726837
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 51726838
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 112764256
3-(6-thiophen-2-ylhexanoylamino)butanoic acid
CID 119221489
3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid
CID 65220323
N-(3-aminobutyl)-4-thiophen-2-ylbutanamide
CID 63253791
N-[1-(2-aminophenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 43297812

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide (CID 106354910) is N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide is CC(C)C(CCCl)NC(=O)CCCc1cccs1.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide?
The InChIKey is AGPOEVWFZMBOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNOS/c1-11(2)13(8-9-15)16-14(17)7-3-5-12-6-4-10-18-12/h4,6,10-11,13H,3,5,7-9H2,1-2H3,(H,16,17).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide?
N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide has a molecular weight of 287.86 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 106354910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).