N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide

C12H18N2O3S — CID 110887400

IUPACN-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
SMILESCC(CO)NC(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C12H18N2O3S/c1-9(7-15)14-11(16)3-2-5-13-12(17)10-4-6-18-8-10/h4,6,8-9,15H,2-3,5,7H2,1H3,(H,13,17)(H,14,16)
InChIKeyDMANESQGEJDGED-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.76
Rot. Bonds7

About N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide

N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 110887400) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
PubChem CID110887400
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
SMILESCC(CO)NC(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C12H18N2O3S/c1-9(7-15)14-11(16)3-2-5-13-12(17)10-4-6-18-8-10/h4,6,8-9,15H,2-3,5,7H2,1H3,(H,13,17)(H,14,16)
InChIKeyDMANESQGEJDGED-UHFFFAOYSA-N
XLogP0.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.76
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-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 18161073
N-[3-(5-methylhexan-2-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 78803837
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 43043343
2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid
CID 119224156
N-[4-(3-hydroxybutylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 111429071
N-[4-oxo-4-[1-(4-phenylphenyl)ethylamino]butyl]thiophene-3-carboxamide
CID 24683991
N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 46440747
2-cyclopropyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]acetic acid
CID 119214036
N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 39958882
(E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid
CID 120693161
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide (CID 110887400) is N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide is CC(CO)NC(=O)CCCNC(=O)c1ccsc1.
What is the InChIKey of N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is DMANESQGEJDGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9(7-15)14-11(16)3-2-5-13-12(17)10-4-6-18-8-10/h4,6,8-9,15H,2-3,5,7H2,1H3,(H,13,17)(H,14,16).
What are the key properties of N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide?
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 270.35 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 110887400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).