benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate

C25H27N3O4S — CID 174574026

IUPACbenzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate
SMILES[H]/N=C(\C(=O)OCc1ccccc1)C(CC)C(=O)Nc1ncc(-c2ccc(OCCC)cc2)s1
InChIInChI=1S/C25H27N3O4S/c1-3-14-31-19-12-10-18(11-13-19)21-15-27-25(33-21)28-23(29)20(4-2)22(26)24(30)32-16-17-8-6-5-7-9-17/h5-13,15,20,26H,3-4,14,16H2,1-2H3,(H,27,28,29)/b26-22-
InChIKeyLFXARLSRFKXTRK-ROMGYVFFSA-N
MW465.58 g/mol
LogP5.33
Rot. Bonds11

About benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate

benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate (PubChem CID 174574026) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate.

Molecular Properties

Compound Namebenzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate
PubChem CID174574026
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Namebenzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate
SMILES[H]/N=C(\C(=O)OCc1ccccc1)C(CC)C(=O)Nc1ncc(-c2ccc(OCCC)cc2)s1
InChIInChI=1S/C25H27N3O4S/c1-3-14-31-19-12-10-18(11-13-19)21-15-27-25(33-21)28-23(29)20(4-2)22(26)24(30)32-16-17-8-6-5-7-9-17/h5-13,15,20,26H,3-4,14,16H2,1-2H3,(H,27,28,29)/b26-22-
InChIKeyLFXARLSRFKXTRK-ROMGYVFFSA-N
XLogP5.33
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid
CID 174574062
benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
CID 174559342
(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid
CID 174621925
benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
CID 174574020
N-(5-benzyl-1,3-thiazol-2-yl)-4-propoxybenzamide
CID 4270963
2-amino-4-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
CID 119956548
3-(4-propoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82062009
(2S)-2-amino-4-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pentanamide;hydrochloride
CID 119720429
5-(4-phenylmethoxyphenyl)-1,3-thiazol-2-amine
CID 116811767
1-phenylmethoxy-4-propoxybenzene
CID 10728874
4-ethoxy-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
CID 94124993
2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 3414920

Frequently Asked Questions

What is the IUPAC name of benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate?
The IUPAC name of benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate (CID 174574026) is benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate.
What is the SMILES notation for benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate?
The canonical SMILES for benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate is [H]/N=C(\C(=O)OCc1ccccc1)C(CC)C(=O)Nc1ncc(-c2ccc(OCCC)cc2)s1.
What is the InChIKey of benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate?
The InChIKey is LFXARLSRFKXTRK-ROMGYVFFSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-3-14-31-19-12-10-18(11-13-19)21-15-27-25(33-21)28-23(29)20(4-2)22(26)24(30)32-16-17-8-6-5-7-9-17/h5-13,15,20,26H,3-4,14,16H2,1-2H3,(H,27,28,29)/b26-22-.
What are the key properties of benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate?
benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate has a molecular weight of 465.58 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate is sourced from PubChem (CID 174574026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).