N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide

C15H25N3O2S — CID 119569676

IUPACN-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCCC(CC)(CN)NC(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C15H25N3O2S/c1-3-15(4-2,11-16)18-13(19)6-5-8-17-14(20)12-7-9-21-10-12/h7,9-10H,3-6,8,11,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeySXZRUBQCIFGLPQ-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.89
Rot. Bonds9

About N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 119569676) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID119569676
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC NameN-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCCC(CC)(CN)NC(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C15H25N3O2S/c1-3-15(4-2,11-16)18-13(19)6-5-8-17-14(20)12-7-9-21-10-12/h7,9-10H,3-6,8,11,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeySXZRUBQCIFGLPQ-UHFFFAOYSA-N
XLogP1.89
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(ethylamino)ethylamino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
CID 119506031
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888
2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid
CID 119224156
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 110887400
N-[4-(3-hydroxybutylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 111429071
2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid
CID 61263000
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191802
N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
CID 18108696
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide (CID 119569676) is N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide is CCC(CC)(CN)NC(=O)CCCNC(=O)c1ccsc1.
What is the InChIKey of N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is SXZRUBQCIFGLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-3-15(4-2,11-16)18-13(19)6-5-8-17-14(20)12-7-9-21-10-12/h7,9-10H,3-6,8,11,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 311.45 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 119569676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).