2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide

C28H29N7O4S — CID 90217141

IUPAC2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide
SMILESCC(C)c1nnc(-c2ccc(NS(=O)(=O)c3ccc4nc(Nc5ccc(N6CCOCC6)cc5)[nH]c4c3)cc2)o1
InChIInChI=1S/C28H29N7O4S/c1-18(2)26-32-33-27(39-26)19-3-5-21(6-4-19)34-40(36,37)23-11-12-24-25(17-23)31-28(30-24)29-20-7-9-22(10-8-20)35-13-15-38-16-14-35/h3-12,17-18,34H,13-16H2,1-2H3,(H2,29,30,31)
InChIKeyNECRGVCQIOIVLK-UHFFFAOYSA-N
MW559.65 g/mol
LogP5.12
Rot. Bonds8

About 2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide

2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide (PubChem CID 90217141) has the molecular formula C28H29N7O4S and a molecular weight of 559.65 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide
PubChem CID90217141
Molecular FormulaC28H29N7O4S
Molecular Weight559.65 g/mol
Exact Mass559.20
IUPAC Name2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide
SMILESCC(C)c1nnc(-c2ccc(NS(=O)(=O)c3ccc4nc(Nc5ccc(N6CCOCC6)cc5)[nH]c4c3)cc2)o1
InChIInChI=1S/C28H29N7O4S/c1-18(2)26-32-33-27(39-26)19-3-5-21(6-4-19)34-40(36,37)23-11-12-24-25(17-23)31-28(30-24)29-20-7-9-22(10-8-20)35-13-15-38-16-14-35/h3-12,17-18,34H,13-16H2,1-2H3,(H2,29,30,31)
InChIKeyNECRGVCQIOIVLK-UHFFFAOYSA-N
XLogP5.12
TPSA138.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-amine
CID 110376992
4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine
CID 67114161
propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
CID 90217175
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122297508
3-iodo-4-methoxy-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
CID 100520095
N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122326193
N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]-4-phenylbenzenesulfonamide
CID 122355000
propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
CID 90216841
3,5-dichloro-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
CID 3856880
3,4-diethoxy-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
CID 9030518
propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
CID 90217110
4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297534

Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide (CID 90217141) is 2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide is CC(C)c1nnc(-c2ccc(NS(=O)(=O)c3ccc4nc(Nc5ccc(N6CCOCC6)cc5)[nH]c4c3)cc2)o1.
What is the InChIKey of 2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide?
The InChIKey is NECRGVCQIOIVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4S/c1-18(2)26-32-33-27(39-26)19-3-5-21(6-4-19)34-40(36,37)23-11-12-24-25(17-23)31-28(30-24)29-20-7-9-22(10-8-20)35-13-15-38-16-14-35/h3-12,17-18,34H,13-16H2,1-2H3,(H2,29,30,31).
What are the key properties of 2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide?
2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide has a molecular weight of 559.65 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylanilino)-N-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 90217141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).