benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate

C22H22N4O3S — CID 174559342

IUPACbenzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OCc1ccccc1)[C@H](CC)C(=O)Nc1nc(-c2ccc(N)cc2)cs1
InChIInChI=1S/C22H22N4O3S/c1-2-17(19(24)21(28)29-12-14-6-4-3-5-7-14)20(27)26-22-25-18(13-30-22)15-8-10-16(23)11-9-15/h3-11,13,17,24H,2,12,23H2,1H3,(H,25,26,27)/b24-19-/t17-/m0/s1
InChIKeyOCXBBMNTFBRIFZ-AOVJEQHFSA-N
MW422.51 g/mol
LogP4.12
Rot. Bonds8

About benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate

benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate (PubChem CID 174559342) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
PubChem CID174559342
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Namebenzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OCc1ccccc1)[C@H](CC)C(=O)Nc1nc(-c2ccc(N)cc2)cs1
InChIInChI=1S/C22H22N4O3S/c1-2-17(19(24)21(28)29-12-14-6-4-3-5-7-14)20(27)26-22-25-18(13-30-22)15-8-10-16(23)11-9-15/h3-11,13,17,24H,2,12,23H2,1H3,(H,25,26,27)/b24-19-/t17-/m0/s1
InChIKeyOCXBBMNTFBRIFZ-AOVJEQHFSA-N
XLogP4.12
TPSA118.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
CID 174574020
benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate
CID 174574026
(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid
CID 174621925
benzyl N-[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 1103584
2-amino-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 139386677
tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
CID 174574120
2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate
CID 159260625
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylmethoxypropanamide
CID 46436013
(2S)-2-amino-N-(4-phenyl-1,3-thiazol-2-yl)pentanamide
CID 139370957
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 28861376
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963
benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
CID 73046360

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate?
The IUPAC name of benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate (CID 174559342) is benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate.
What is the SMILES notation for benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate?
The canonical SMILES for benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate is [H]/N=C(\C(=O)OCc1ccccc1)[C@H](CC)C(=O)Nc1nc(-c2ccc(N)cc2)cs1.
What is the InChIKey of benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate?
The InChIKey is OCXBBMNTFBRIFZ-AOVJEQHFSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-2-17(19(24)21(28)29-12-14-6-4-3-5-7-14)20(27)26-22-25-18(13-30-22)15-8-10-16(23)11-9-15/h3-11,13,17,24H,2,12,23H2,1H3,(H,25,26,27)/b24-19-/t17-/m0/s1.
What are the key properties of benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate?
benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate has a molecular weight of 422.51 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate is sourced from PubChem (CID 174559342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).