5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

C18H19ClN4O5S — CID 171395174

IUPAC5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
SMILESO=NN(CC(O)CNC(=O)c1ccc(Cl)s1)c1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C18H19ClN4O5S/c19-16-6-5-15(29-16)18(26)20-9-14(24)10-23(21-27)13-3-1-12(2-4-13)22-7-8-28-11-17(22)25/h1-6,14,24H,7-11H2,(H,20,26)
InChIKeyNEDRUIYEGHLKOS-UHFFFAOYSA-N
MW438.89 g/mol
LogP2.04
Rot. Bonds8

About 5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 171395174) has the molecular formula C18H19ClN4O5S and a molecular weight of 438.89 g/mol. Its IUPAC name is 5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
PubChem CID171395174
Molecular FormulaC18H19ClN4O5S
Molecular Weight438.89 g/mol
Exact Mass438.08
IUPAC Name5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
SMILESO=NN(CC(O)CNC(=O)c1ccc(Cl)s1)c1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C18H19ClN4O5S/c19-16-6-5-15(29-16)18(26)20-9-14(24)10-23(21-27)13-3-1-12(2-4-13)22-7-8-28-11-17(22)25/h1-6,14,24H,7-11H2,(H,20,26)
InChIKeyNEDRUIYEGHLKOS-UHFFFAOYSA-N
XLogP2.04
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid
CID 118060763
5-chloro-N-[3-hydroxy-4-[4-(3-oxomorpholin-4-yl)anilino]butyl]thiophene-2-carboxamide
CID 123589878
5-chloro-N-[(2S)-3-chloro-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methoxy]propyl]thiophene-2-carboxamide
CID 118067168
5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 90948345
N-[(2R)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]-5-chlorothiophene-2-carboxamide
CID 90883840
5-chloro-N-[(2S)-2-[cyclopropyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 91129250
N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
CID 21070772
2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate
CID 87869118
5-chloro-N-[3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]thiophene-2-carboxamide
CID 21070710
5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 90920468
5-chloro-N-[(2R)-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 91148235
5-chloro-N-[[(4R,5S)-4-hydroxy-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 94005071

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (CID 171395174) is 5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is O=NN(CC(O)CNC(=O)c1ccc(Cl)s1)c1ccc(N2CCOCC2=O)cc1.
What is the InChIKey of 5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?
The InChIKey is NEDRUIYEGHLKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O5S/c19-16-6-5-15(29-16)18(26)20-9-14(24)10-23(21-27)13-3-1-12(2-4-13)22-7-8-28-11-17(22)25/h1-6,14,24H,7-11H2,(H,20,26).
What are the key properties of 5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?
5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 438.89 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-hydroxy-3-[N-nitroso-4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 171395174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).