N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide

C22H24N4O3S2 — CID 53261833

IUPACN-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)s1
InChIInChI=1S/C22H24N4O3S2/c27-20(23-8-1-9-26-10-12-29-13-11-26)16-4-2-15(3-5-16)19-7-6-17(31-19)14-18-21(28)25-22(30)24-18/h2-7,14H,1,8-13H2,(H,23,27)(H2,24,25,28,30)/b18-14+
InChIKeyJXFUPWPWSXMEHQ-NBVRZTHBSA-N
MW456.59 g/mol
LogP2.21
Rot. Bonds7

About N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide

N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (PubChem CID 53261833) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
PubChem CID53261833
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC NameN-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)s1
InChIInChI=1S/C22H24N4O3S2/c27-20(23-8-1-9-26-10-12-29-13-11-26)16-4-2-15(3-5-16)19-7-6-17(31-19)14-18-21(28)25-22(30)24-18/h2-7,14H,1,8-13H2,(H,23,27)(H2,24,25,28,30)/b18-14+
InChIKeyJXFUPWPWSXMEHQ-NBVRZTHBSA-N
XLogP2.21
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide
CID 10303894
(Z)-4-methyl-N-(1-(3-methylthiophen-2-yl)-3-((3-morpholinopropyl)amino)-3-oxoprop-1-en-2-yl)benzamide
CID 2891946
5-(4-ethylphenyl)-N-methyl-N-((S)-1-((R)-3-(tetrahydro-2H-pyran-4-ylamino)pyrrolidine-1-carbonyl)pyrrolidin-3-yl)thiophene-2-carboxamide
CID 44416881
7-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 53259663
4-tert-Butyl-N-[1-(morpholine-4-carbonyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 1894056
4-Methyl-N-[1-(3-morpholin-4-yl-propylcarbamoyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 2131946
N-[1-(Morpholine-4-carbonyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 2262661
N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 3215806
5-Methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 16329267
5-(4-ethylphenyl)-N-methyl-N-((S)-1-((R)-3-((tetrahydro-2H-pyran-4-yl)methylamino)pyrrolidine-1-carbonyl)pyrrolidin-3-yl)thiophene-2-carboxamide
CID 44416989
N-[1-(3-Morpholin-4-yl-propylcarbamoyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 2891613
3,4-dimethyl-N-[1-(4-morpholinylcarbonyl)-2-(2-thienyl)vinyl]benzamide
CID 7309194

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (CID 53261833) is N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide is O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)s1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The InChIKey is JXFUPWPWSXMEHQ-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c27-20(23-8-1-9-26-10-12-29-13-11-26)16-4-2-15(3-5-16)19-7-6-17(31-19)14-18-21(28)25-22(30)24-18/h2-7,14H,1,8-13H2,(H,23,27)(H2,24,25,28,30)/b18-14+.
What are the key properties of N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide has a molecular weight of 456.59 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 53261833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).