3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide

C16H20N3O2S+ — CID 7161875

IUPAC3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1cccc(C(=O)Nc2ncc(C[NH+]3CCOCC3)s2)c1
InChIInChI=1S/C16H19N3O2S/c1-12-3-2-4-13(9-12)15(20)18-16-17-10-14(22-16)11-19-5-7-21-8-6-19/h2-4,9-10H,5-8,11H2,1H3,(H,17,18,20)/p+1
InChIKeyAVBAFXWFTJKTHL-UHFFFAOYSA-O
MW318.42 g/mol
LogP1.12
Rot. Bonds4

About 3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide

3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 7161875) has the molecular formula C16H20N3O2S+ and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID7161875
Molecular FormulaC16H20N3O2S+
Molecular Weight318.42 g/mol
Exact Mass318.13
IUPAC Name3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1cccc(C(=O)Nc2ncc(C[NH+]3CCOCC3)s2)c1
InChIInChI=1S/C16H19N3O2S/c1-12-3-2-4-13(9-12)15(20)18-16-17-10-14(22-16)11-19-5-7-21-8-6-19/h2-4,9-10H,5-8,11H2,1H3,(H,17,18,20)/p+1
InChIKeyAVBAFXWFTJKTHL-UHFFFAOYSA-O
XLogP1.12
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 58033086
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbenzamide
CID 86920236
N-(5-cyano-1,3-thiazol-2-yl)-3-methylbenzamide
CID 90603545
4-bromo-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 2130333
N-[2-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 26011622
5-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 17423794
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-phenoxybenzamide
CID 16651563
2-[(3-hydroxybenzoyl)amino]-1,3-thiazole-5-sulfinic acid
CID 89199451
N-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-methylbenzamide
CID 168582686
3-iodo-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2116508
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4191834
3-acetamido-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46535806

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide (CID 7161875) is 3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide is Cc1cccc(C(=O)Nc2ncc(C[NH+]3CCOCC3)s2)c1.
What is the InChIKey of 3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is AVBAFXWFTJKTHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O2S/c1-12-3-2-4-13(9-12)15(20)18-16-17-10-14(22-16)11-19-5-7-21-8-6-19/h2-4,9-10H,5-8,11H2,1H3,(H,17,18,20)/p+1.
What are the key properties of 3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 318.42 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 7161875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).