4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid

C17H24ClN3O4S — CID 57152335

IUPAC4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(CCCC(=O)O)CCS1
InChIInChI=1S/C17H24ClN3O4S/c1-25-15-8-14(19)13(18)7-12(15)17(24)20-9-11-10-21(5-6-26-11)4-2-3-16(22)23/h7-8,11H,2-6,9-10,19H2,1H3,(H,20,24)(H,22,23)
InChIKeyLINNVLMBRJRHMQ-UHFFFAOYSA-N
MW401.92 g/mol
LogP1.94
Rot. Bonds8

About 4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid

4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid (PubChem CID 57152335) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is 4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid
PubChem CID57152335
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC Name4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(CCCC(=O)O)CCS1
InChIInChI=1S/C17H24ClN3O4S/c1-25-15-8-14(19)13(18)7-12(15)17(24)20-9-11-10-21(5-6-26-11)4-2-3-16(22)23/h7-8,11H,2-6,9-10,19H2,1H3,(H,20,24)(H,22,23)
InChIKeyLINNVLMBRJRHMQ-UHFFFAOYSA-N
XLogP1.94
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
4-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid
CID 67766868
4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 22941693
6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
CID 18981928
6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
CID 67750460
N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 15840963
4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide
CID 54547589
4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide
CID 54217784
CID 59280146
CID 59280146
4-amino-N-[(4-benzylthiomorpholin-3-yl)methyl]-5-chloro-2-methoxybenzamide
CID 10024275
4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469
4-amino-5-chloro-2-methoxy-N-(3-piperazin-1-ylpropyl)benzamide
CID 122080182

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid?
The IUPAC name of 4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid (CID 57152335) is 4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid?
The canonical SMILES for 4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid is COc1cc(N)c(Cl)cc1C(=O)NCC1CN(CCCC(=O)O)CCS1.
What is the InChIKey of 4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid?
The InChIKey is LINNVLMBRJRHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4S/c1-25-15-8-14(19)13(18)7-12(15)17(24)20-9-11-10-21(5-6-26-11)4-2-3-16(22)23/h7-8,11H,2-6,9-10,19H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid?
4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid has a molecular weight of 401.92 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid is sourced from PubChem (CID 57152335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).