N-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide

C16H22ClN3O2S — CID 119937332

IUPACN-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide
SMILESO=C(CC1CSCCN1)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O2S/c17-12-3-5-13(6-4-12)20-15(21)2-1-7-19-16(22)10-14-11-23-9-8-18-14/h3-6,14,18H,1-2,7-11H2,(H,19,22)(H,20,21)
InChIKeyRZGUEZGPMJBEHJ-UHFFFAOYSA-N
MW355.89 g/mol
LogP2.27
Rot. Bonds7

About N-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide

N-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide (PubChem CID 119937332) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide
PubChem CID119937332
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC NameN-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide
SMILESO=C(CC1CSCCN1)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O2S/c17-12-3-5-13(6-4-12)20-15(21)2-1-7-19-16(22)10-14-11-23-9-8-18-14/h3-6,14,18H,1-2,7-11H2,(H,19,22)(H,20,21)
InChIKeyRZGUEZGPMJBEHJ-UHFFFAOYSA-N
XLogP2.27
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66423074
N-(3-anilinopropyl)-2-thiomorpholin-3-ylacetamide
CID 119941694
N-[2-(4-fluoroanilino)-2-oxoethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938107
N-[4-(4-chloroanilino)-4-oxobutyl]-1,3-thiazolidine-4-carboxamide
CID 119297727
N-(2-anilino-2-oxoethyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937320
N-(4-tert-butylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119934945
N-(3-bromo-4-fluorophenyl)-2-thiomorpholin-3-ylacetamide
CID 115746725
N-(4-fluoro-3-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420709
3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride
CID 119936028
2-thiomorpholin-3-yl-N-[4-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 119934992
N-(4-pyrrolidin-1-ylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66423032
N-[4-(cyclopropylcarbamoylamino)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935987

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide (CID 119937332) is N-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide is O=C(CC1CSCCN1)NCCCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide?
The InChIKey is RZGUEZGPMJBEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c17-12-3-5-13(6-4-12)20-15(21)2-1-7-19-16(22)10-14-11-23-9-8-18-14/h3-6,14,18H,1-2,7-11H2,(H,19,22)(H,20,21).
What are the key properties of N-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide?
N-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide has a molecular weight of 355.89 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(2-thiomorpholin-3-ylacetyl)amino]butanamide is sourced from PubChem (CID 119937332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).