N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide

C22H26F4N4O4S — CID 130180015

IUPACN-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide
SMILESCNC(NC(O)C(C)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)c2cc(F)cc(F)c2)s1
InChIInChI=1S/C22H26F4N4O4S/c1-22(25,26)21(33)29-18(27-2)16-3-4-17(35-16)19(31)28-10-15-11-34-6-5-30(15)20(32)12-7-13(23)9-14(24)8-12/h3-4,7-9,15,18,21,27,29,33H,5-6,10-11H2,1-2H3,(H,28,31)
InChIKeyDPKWRUUBWJPMPF-UHFFFAOYSA-N
MW518.53 g/mol
LogP2.08
Rot. Bonds9

About N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide

N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide (PubChem CID 130180015) has the molecular formula C22H26F4N4O4S and a molecular weight of 518.53 g/mol. Its IUPAC name is N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide
PubChem CID130180015
Molecular FormulaC22H26F4N4O4S
Molecular Weight518.53 g/mol
Exact Mass518.16
IUPAC NameN-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide
SMILESCNC(NC(O)C(C)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)c2cc(F)cc(F)c2)s1
InChIInChI=1S/C22H26F4N4O4S/c1-22(25,26)21(33)29-18(27-2)16-3-4-17(35-16)19(31)28-10-15-11-34-6-5-30(15)20(32)12-7-13(23)9-14(24)8-12/h3-4,7-9,15,18,21,27,29,33H,5-6,10-11H2,1-2H3,(H,28,31)
InChIKeyDPKWRUUBWJPMPF-UHFFFAOYSA-N
XLogP2.08
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide
CID 130180666
N-[[4-(3-methylthiophene-2-carbonyl)morpholin-3-yl]methyl]-5-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]thiophene-2-carboxamide
CID 130180532
N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide
CID 130180052
N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
CID 130180214
N-[[4-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide
CID 163519702
N-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide
CID 171924554
N-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide
CID 130180054
[3-(methylaminomethyl)morpholin-4-yl]-pyridin-4-ylmethanone
CID 115270933
[4-(ethylamino)-3,5-difluorophenyl]-(3-ethylmorpholin-4-yl)methanone
CID 63185055
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide
CID 130180462
[3,5-bis(trifluoromethyl)phenyl]-[(3S)-3-(hydroxymethyl)morpholin-4-yl]methanone
CID 97040164

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide (CID 130180015) is N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide is CNC(NC(O)C(C)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)c2cc(F)cc(F)c2)s1.
What is the InChIKey of N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide?
The InChIKey is DPKWRUUBWJPMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N4O4S/c1-22(25,26)21(33)29-18(27-2)16-3-4-17(35-16)19(31)28-10-15-11-34-6-5-30(15)20(32)12-7-13(23)9-14(24)8-12/h3-4,7-9,15,18,21,27,29,33H,5-6,10-11H2,1-2H3,(H,28,31).
What are the key properties of N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide?
N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide has a molecular weight of 518.53 g/mol, XLogP of 2.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 130180015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).