2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide

C27H24FN5O3S — CID 155521972

IUPAC2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1sc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)nc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C27H24FN5O3S/c28-19-6-4-17(5-7-19)26(35)31-21-3-1-2-18(16-21)27-32-25(23(37-27)24(29)34)30-20-8-10-22(11-9-20)33-12-14-36-15-13-33/h1-11,16,30H,12-15H2,(H2,29,34)(H,31,35)
InChIKeyHAUPUUPAINZAMP-UHFFFAOYSA-N
MW517.59 g/mol
LogP4.88
Rot. Bonds7

About 2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide

2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide (PubChem CID 155521972) has the molecular formula C27H24FN5O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide
PubChem CID155521972
Molecular FormulaC27H24FN5O3S
Molecular Weight517.59 g/mol
Exact Mass517.16
IUPAC Name2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1sc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)nc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C27H24FN5O3S/c28-19-6-4-17(5-7-19)26(35)31-21-3-1-2-18(16-21)27-32-25(23(37-27)24(29)34)30-20-8-10-22(11-9-20)33-12-14-36-15-13-33/h1-11,16,30H,12-15H2,(H2,29,34)(H,31,35)
InChIKeyHAUPUUPAINZAMP-UHFFFAOYSA-N
XLogP4.88
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide (CID 155521972) is 2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide is NC(=O)c1sc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)nc1Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide?
The InChIKey is HAUPUUPAINZAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O3S/c28-19-6-4-17(5-7-19)26(35)31-21-3-1-2-18(16-21)27-32-25(23(37-27)24(29)34)30-20-8-10-22(11-9-20)33-12-14-36-15-13-33/h1-11,16,30H,12-15H2,(H2,29,34)(H,31,35).
What are the key properties of 2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide?
2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155521972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).