5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide

C13H22N2OS — CID 79614425

IUPAC5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide
SMILESCCCCCC(C)NCc1cc(C(N)=O)cs1
InChIInChI=1S/C13H22N2OS/c1-3-4-5-6-10(2)15-8-12-7-11(9-17-12)13(14)16/h7,9-10,15H,3-6,8H2,1-2H3,(H2,14,16)
InChIKeyGNFFDSFGZQGFBK-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.91
Rot. Bonds8

About 5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide

5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide (PubChem CID 79614425) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide
PubChem CID79614425
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide
SMILESCCCCCC(C)NCc1cc(C(N)=O)cs1
InChIInChI=1S/C13H22N2OS/c1-3-4-5-6-10(2)15-8-12-7-11(9-17-12)13(14)16/h7,9-10,15H,3-6,8H2,1-2H3,(H2,14,16)
InChIKeyGNFFDSFGZQGFBK-UHFFFAOYSA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-methylhexan-2-ylamino)methyl]thiophene-3-carboxamide
CID 79606562
methyl (2S)-2-[(4-carbamoylthiophen-2-yl)methylamino]propanoate
CID 79613507
5-[(pentan-3-ylamino)methyl]thiophene-3-carboxamide
CID 79605956
5-(butylaminomethyl)thiophene-3-carboxamide
CID 79606629
5-[[[1-(ethylamino)-1-oxopropan-2-yl]amino]methyl]thiophene-3-carboxamide
CID 79614506
5-[(1-methoxypentan-2-ylamino)methyl]thiophene-3-carboxamide
CID 79613876
5-[(1-phenylethylamino)methyl]thiophene-3-carboxamide
CID 79605581
5-[(1-methoxybutan-2-ylamino)methyl]thiophene-3-carboxamide
CID 79613799
5-[[1-(2,4-dimethylphenyl)ethylamino]methyl]thiophene-3-carboxamide
CID 79613858
5-[[1-(2-bromophenyl)ethylamino]methyl]thiophene-3-carboxamide
CID 79614684
5-[(3-butoxypropylamino)methyl]thiophene-3-carboxamide
CID 115735466
5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-3-carboxamide
CID 79613364

Frequently Asked Questions

What is the IUPAC name of 5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide (CID 79614425) is 5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide is CCCCCC(C)NCc1cc(C(N)=O)cs1.
What is the InChIKey of 5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide?
The InChIKey is GNFFDSFGZQGFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-3-4-5-6-10(2)15-8-12-7-11(9-17-12)13(14)16/h7,9-10,15H,3-6,8H2,1-2H3,(H2,14,16).
What are the key properties of 5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide?
5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide has a molecular weight of 254.40 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(heptan-2-ylamino)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 79614425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).