N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide

C16H21N3O4S — CID 67786868

IUPACN-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide
SMILESCOc1ccc2c(c1)sc(CCNC(=O)CN1CCOCC1)[n+]2[O-]
InChIInChI=1S/C16H21N3O4S/c1-22-12-2-3-13-14(10-12)24-16(19(13)21)4-5-17-15(20)11-18-6-8-23-9-7-18/h2-3,10H,4-9,11H2,1H3,(H,17,20)
InChIKeyMJKCLJMWDGQEMA-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.53
Rot. Bonds6

About N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide

N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide (PubChem CID 67786868) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide
PubChem CID67786868
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC NameN-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide
SMILESCOc1ccc2c(c1)sc(CCNC(=O)CN1CCOCC1)[n+]2[O-]
InChIInChI=1S/C16H21N3O4S/c1-22-12-2-3-13-14(10-12)24-16(19(13)21)4-5-17-15(20)11-18-6-8-23-9-7-18/h2-3,10H,4-9,11H2,1H3,(H,17,20)
InChIKeyMJKCLJMWDGQEMA-UHFFFAOYSA-N
XLogP0.53
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
CID 67786821
N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide
CID 67786877
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
CID 60503369
N-(4-methoxyphenyl)-2-morpholin-4-ylacetamide;oxalic acid
CID 11948773
1-(2,4-dimethoxyphenyl)-2-morpholin-4-ylethanone
CID 82050526
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 6470922
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 38386256
2-(4-methoxyphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]acetamide
CID 16889551
2-(4-benzylpiperazin-1-yl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 109000996
3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 110335024
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-morpholin-4-ylacetamide
CID 91793858
2-(4-methoxyphenyl)-N-(morpholin-4-ylmethylcarbamoyl)acetamide
CID 134110294

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide (CID 67786868) is N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide is COc1ccc2c(c1)sc(CCNC(=O)CN1CCOCC1)[n+]2[O-].
What is the InChIKey of N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide?
The InChIKey is MJKCLJMWDGQEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-22-12-2-3-13-14(10-12)24-16(19(13)21)4-5-17-15(20)11-18-6-8-23-9-7-18/h2-3,10H,4-9,11H2,1H3,(H,17,20).
What are the key properties of N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide?
N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide has a molecular weight of 351.43 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 67786868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).