N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide

C18H21ClN4O4S — CID 21070772

IUPACN-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
SMILESNc1cc(NCC(O)CNC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O
InChIInChI=1S/C18H21ClN4O4S/c19-16-4-3-15(28-16)18(26)22-9-12(24)8-21-11-1-2-14(13(20)7-11)23-5-6-27-10-17(23)25/h1-4,7,12,21,24H,5-6,8-10,20H2,(H,22,26)
InChIKeyMORAMQXLQFKNTC-UHFFFAOYSA-N
MW424.91 g/mol
LogP1.55
Rot. Bonds7

About N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide

N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide (PubChem CID 21070772) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
PubChem CID21070772
Molecular FormulaC18H21ClN4O4S
Molecular Weight424.91 g/mol
Exact Mass424.10
IUPAC NameN-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
SMILESNc1cc(NCC(O)CNC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O
InChIInChI=1S/C18H21ClN4O4S/c19-16-4-3-15(28-16)18(26)22-9-12(24)8-21-11-1-2-14(13(20)7-11)23-5-6-27-10-17(23)25/h1-4,7,12,21,24H,5-6,8-10,20H2,(H,22,26)
InChIKeyMORAMQXLQFKNTC-UHFFFAOYSA-N
XLogP1.55
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]thiophene-2-carboxamide
CID 21070710
5-chloro-N-[3-hydroxy-4-[4-(3-oxomorpholin-4-yl)anilino]butyl]thiophene-2-carboxamide
CID 123589878
CID 87690534
CID 87690534
N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
CID 91310027
5-chloro-N-[(2S)-2-(cyclopropanecarbonylamino)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90765807
5-chloro-N-[(2R)-2-[cyclopropyl(methyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 140517704
5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide
CID 91608656
5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91591332
5-chloro-N-[(2R)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 90718637
5-chloro-N-[(2S)-3-chloro-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methoxy]propyl]thiophene-2-carboxamide
CID 118067168
5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90870768
5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90773431

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide (CID 21070772) is N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide is Nc1cc(NCC(O)CNC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O.
What is the InChIKey of N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is MORAMQXLQFKNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c19-16-4-3-15(28-16)18(26)22-9-12(24)8-21-11-1-2-14(13(20)7-11)23-5-6-27-10-17(23)25/h1-4,7,12,21,24H,5-6,8-10,20H2,(H,22,26).
What are the key properties of N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 424.91 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 21070772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).