[4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

C22H25N3O4S2 — CID 155168817

IUPAC[4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Oc2ccc(-c3csc(N)n3)cc2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-14(2)12-19(25-31(27,28)18-10-4-15(3)5-11-18)21(26)29-17-8-6-16(7-9-17)20-13-30-22(23)24-20/h4-11,13-14,19,25H,12H2,1-3H3,(H2,23,24)/t19-/m0/s1
InChIKeyCZGQOEBUMWVQRT-IBGZPJMESA-N
MW459.59 g/mol
LogP4.00
Rot. Bonds8

About [4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

[4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 155168817) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Name[4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID155168817
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name[4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Oc2ccc(-c3csc(N)n3)cc2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-14(2)12-19(25-31(27,28)18-10-4-15(3)5-11-18)21(26)29-17-8-6-16(7-9-17)20-13-30-22(23)24-20/h4-11,13-14,19,25H,12H2,1-3H3,(H2,23,24)/t19-/m0/s1
InChIKeyCZGQOEBUMWVQRT-IBGZPJMESA-N
XLogP4.00
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(1-methoxypropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 155168802
(2S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 155169077
(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3726492
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55941569
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 7878247
N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 46592712
N-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 43002336
[2-(cyclopentylamino)-2-oxoethyl] (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 7878258
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 15336479

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of [4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 155168817) is [4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for [4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for [4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Oc2ccc(-c3csc(N)n3)cc2)cc1.
What is the InChIKey of [4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is CZGQOEBUMWVQRT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-14(2)12-19(25-31(27,28)18-10-4-15(3)5-11-18)21(26)29-17-8-6-16(7-9-17)20-13-30-22(23)24-20/h4-11,13-14,19,25H,12H2,1-3H3,(H2,23,24)/t19-/m0/s1.
What are the key properties of [4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
[4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 459.59 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 155168817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).