N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide

C18H22N2O3S — CID 111334739

IUPACN-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCC(O)(CNC(=O)CCCNC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-18(23,14-7-3-2-4-8-14)13-20-16(21)10-5-11-19-17(22)15-9-6-12-24-15/h2-4,6-9,12,23H,5,10-11,13H2,1H3,(H,19,22)(H,20,21)
InChIKeyIJTXFZQLDPGMGO-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.28
Rot. Bonds8

About N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 111334739) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID111334739
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCC(O)(CNC(=O)CCCNC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-18(23,14-7-3-2-4-8-14)13-20-16(21)10-5-11-19-17(22)15-9-6-12-24-15/h2-4,6-9,12,23H,5,10-11,13H2,1H3,(H,19,22)(H,20,21)
InChIKeyIJTXFZQLDPGMGO-UHFFFAOYSA-N
XLogP2.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.28
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-[3-[(3-methyl-3-phenylbutanoyl)amino]propyl]thiophene-2-carboxamide
CID 60610285
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-(2-hydroxy-2-phenylpropyl)-2-thiophen-2-ylacetamide
CID 110663974
N-(2-methyl-2-phenylpropyl)thiophene-2-carboxamide
CID 39698381
N-[4-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 39948346
N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 18114572
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
N-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 78793932
N-[4-(3-hydroxypentylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 115703678
(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
CID 104964883
N-[4-[[(4-methylphenyl)-phenylmethyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 55368199
N-[4-(cyclopropylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180198

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide (CID 111334739) is N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide is CC(O)(CNC(=O)CCCNC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is IJTXFZQLDPGMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-18(23,14-7-3-2-4-8-14)13-20-16(21)10-5-11-19-17(22)15-9-6-12-24-15/h2-4,6-9,12,23H,5,10-11,13H2,1H3,(H,19,22)(H,20,21).
What are the key properties of N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 111334739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).