N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide

C18H26N5O2S+ — CID 135828350

IUPACN-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN/C(=N/CC[NH+]3CCOCC3)SC2)cc1
InChIInChI=1S/C18H25N5O2S/c1-2-17(24)20-15-5-3-14(4-6-15)16-13-26-18(22-21-16)19-7-8-23-9-11-25-12-10-23/h3-6H,2,7-13H2,1H3,(H,19,22)(H,20,24)/p+1
InChIKeyJCTCDTZPFKKLTI-UHFFFAOYSA-O
MW376.51 g/mol
LogP0.35
Rot. Bonds6

About N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide

N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide (PubChem CID 135828350) has the molecular formula C18H26N5O2S+ and a molecular weight of 376.51 g/mol. Its IUPAC name is N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
PubChem CID135828350
Molecular FormulaC18H26N5O2S+
Molecular Weight376.51 g/mol
Exact Mass376.18
IUPAC NameN-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN/C(=N/CC[NH+]3CCOCC3)SC2)cc1
InChIInChI=1S/C18H25N5O2S/c1-2-17(24)20-15-5-3-14(4-6-15)16-13-26-18(22-21-16)19-7-8-23-9-11-25-12-10-23/h3-6H,2,7-13H2,1H3,(H,19,22)(H,20,24)/p+1
InChIKeyJCTCDTZPFKKLTI-UHFFFAOYSA-O
XLogP0.35
TPSA79.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-ethylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]propanamide
CID 135437918
N-[4-(2-propylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]acetamide
CID 135673041
N-[4-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]propanamide
CID 135672885
N-[4-[2-(2-methoxyethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]acetamide
CID 135439325
N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135774929
N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135672954
N-[4-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]acetamide
CID 135512181
N-[4-[2-(4-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
CID 135672849
N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
CID 135954974
N-[4-[2-(furan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide
CID 135437872
N-[4-[2-(2,4-dimethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]acetamide;hydrochloride
CID 135802474
N-[4-(2-cyclohexylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]-2-methylpropanamide
CID 135879243

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
The IUPAC name of N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide (CID 135828350) is N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide is CCC(=O)Nc1ccc(C2=NN/C(=N/CC[NH+]3CCOCC3)SC2)cc1.
What is the InChIKey of N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
The InChIKey is JCTCDTZPFKKLTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N5O2S/c1-2-17(24)20-15-5-3-14(4-6-15)16-13-26-18(22-21-16)19-7-8-23-9-11-25-12-10-23/h3-6H,2,7-13H2,1H3,(H,19,22)(H,20,24)/p+1.
What are the key properties of N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide has a molecular weight of 376.51 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide is sourced from PubChem (CID 135828350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).