(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide

C22H26N4O5S — CID 31922526

IUPAC(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCc1nc2cc(N[C@H](C)C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2o1
InChIInChI=1S/C22H26N4O5S/c1-14-4-5-18(13-21(14)32(28,29)26-8-10-30-11-9-26)25-22(27)15(2)23-17-6-7-20-19(12-17)24-16(3)31-20/h4-7,12-13,15,23H,8-11H2,1-3H3,(H,25,27)/t15-/m1/s1
InChIKeyHATTVNLVZQLHST-OAHLLOKOSA-N
MW458.54 g/mol
LogP2.90
Rot. Bonds6

About (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide

(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 31922526) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID31922526
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCc1nc2cc(N[C@H](C)C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2o1
InChIInChI=1S/C22H26N4O5S/c1-14-4-5-18(13-21(14)32(28,29)26-8-10-30-11-9-26)25-22(27)15(2)23-17-6-7-20-19(12-17)24-16(3)31-20/h4-7,12-13,15,23H,8-11H2,1-3H3,(H,25,27)/t15-/m1/s1
InChIKeyHATTVNLVZQLHST-OAHLLOKOSA-N
XLogP2.90
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 41236594
(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 41042415
(2R)-2-acetamido-3-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)butanamide
CID 9243660
2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-piperidin-1-ylphenyl)propanamide
CID 17488732
(2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide
CID 25342725
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 40919410
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25474428
(2R)-N-(4-methoxyphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25349306
(2S)-N-(3-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25354769
2-chloro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3409401
2-ethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)hexanamide
CID 46549642
(2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-(3-methylphenoxy)propanamide
CID 7689037

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide (CID 31922526) is (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide is Cc1nc2cc(N[C@H](C)C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2o1.
What is the InChIKey of (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is HATTVNLVZQLHST-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-14-4-5-18(13-21(14)32(28,29)26-8-10-30-11-9-26)25-22(27)15(2)23-17-6-7-20-19(12-17)24-16(3)31-20/h4-7,12-13,15,23H,8-11H2,1-3H3,(H,25,27)/t15-/m1/s1.
What are the key properties of (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide?
(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 458.54 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 31922526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).