4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide

C26H35N3O3S — CID 25353454

IUPAC4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H35N3O3S/c1-26(2,3)20-7-5-19(6-8-20)24(30)28-23(13-18-33-4)25(31)27-21-9-11-22(12-10-21)29-14-16-32-17-15-29/h5-12,23H,13-18H2,1-4H3,(H,27,31)(H,28,30)/t23-/m0/s1
InChIKeyBGRMLHXYBAQBIW-QHCPKHFHSA-N
MW469.65 g/mol
LogP4.31
Rot. Bonds8

About 4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide

4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide (PubChem CID 25353454) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide
PubChem CID25353454
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H35N3O3S/c1-26(2,3)20-7-5-19(6-8-20)24(30)28-23(13-18-33-4)25(31)27-21-9-11-22(12-10-21)29-14-16-32-17-15-29/h5-12,23H,13-18H2,1-4H3,(H,27,31)(H,28,30)/t23-/m0/s1
InChIKeyBGRMLHXYBAQBIW-QHCPKHFHSA-N
XLogP4.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 25337091
N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
CID 18271840
N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42146908
3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55620802
4-tert-butyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 17475542
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 24639183
(2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid
CID 124752186
(2R)-2-(carbamoylamino)-N-(2,4-dimorpholin-4-ylphenyl)-4-methylsulfanylbutanamide
CID 40974690
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001768
N-butan-2-yl-4-morpholin-4-ylbenzamide
CID 47147969
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 24647343

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide (CID 25353454) is 4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide is CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide?
The InChIKey is BGRMLHXYBAQBIW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-26(2,3)20-7-5-19(6-8-20)24(30)28-23(13-18-33-4)25(31)27-21-9-11-22(12-10-21)29-14-16-32-17-15-29/h5-12,23H,13-18H2,1-4H3,(H,27,31)(H,28,30)/t23-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide has a molecular weight of 469.65 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 25353454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).