4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide

C16H25N3OS — CID 119869979

IUPAC4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide
SMILESCc1ccc(CN2CCSCC2)cc1NC(=O)CCCN
InChIInChI=1S/C16H25N3OS/c1-13-4-5-14(12-19-7-9-21-10-8-19)11-15(13)18-16(20)3-2-6-17/h4-5,11H,2-3,6-10,12,17H2,1H3,(H,18,20)
InChIKeyXIGWUWSZWAJPHO-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.22
Rot. Bonds6

About 4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide

4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide (PubChem CID 119869979) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide
PubChem CID119869979
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide
SMILESCc1ccc(CN2CCSCC2)cc1NC(=O)CCCN
InChIInChI=1S/C16H25N3OS/c1-13-4-5-14(12-19-7-9-21-10-8-19)11-15(13)18-16(20)3-2-6-17/h4-5,11H,2-3,6-10,12,17H2,1H3,(H,18,20)
InChIKeyXIGWUWSZWAJPHO-UHFFFAOYSA-N
XLogP2.22
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119890424
7-amino-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]heptanamide
CID 119890381
4-amino-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119869740
N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119869974
3-amino-2-methyl-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]-3-phenylpropanamide
CID 119869951
2-(cyclopropylmethylamino)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119869911
N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide
CID 61418422
2-(2-methoxyethylamino)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride
CID 119869930
4-ethoxy-3-methyl-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 86938238
4-amino-N-(5-fluoro-2-methylphenyl)butanamide;hydrochloride
CID 119263253
4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029750
N-[5-(aminomethyl)-2-methylphenyl]hexanamide
CID 62104488

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide?
The IUPAC name of 4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide (CID 119869979) is 4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide.
What is the SMILES notation for 4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide?
The canonical SMILES for 4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide is Cc1ccc(CN2CCSCC2)cc1NC(=O)CCCN.
What is the InChIKey of 4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide?
The InChIKey is XIGWUWSZWAJPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-13-4-5-14(12-19-7-9-21-10-8-19)11-15(13)18-16(20)3-2-6-17/h4-5,11H,2-3,6-10,12,17H2,1H3,(H,18,20).
What are the key properties of 4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide?
4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide has a molecular weight of 307.46 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 119869979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).