N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide

C16H22N4O2S — CID 135774929

IUPACN-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN/C(=N/[C@@H](C)COC)SC2)cc1
InChIInChI=1S/C16H22N4O2S/c1-4-15(21)18-13-7-5-12(6-8-13)14-10-23-16(20-19-14)17-11(2)9-22-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeyLSHXSEDUIOYKCY-NSHDSACASA-N
MW334.45 g/mol
LogP2.47
Rot. Bonds6

About N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide

N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide (PubChem CID 135774929) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
PubChem CID135774929
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC NameN-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN/C(=N/[C@@H](C)COC)SC2)cc1
InChIInChI=1S/C16H22N4O2S/c1-4-15(21)18-13-7-5-12(6-8-13)14-10-23-16(20-19-14)17-11(2)9-22-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeyLSHXSEDUIOYKCY-NSHDSACASA-N
XLogP2.47
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
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
5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672718
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-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135672954
N-[4-(2-propylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]acetamide
CID 135673041
N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135828350
N-[4-[2-(4-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
CID 135672849
3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide
CID 135909014
N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
CID 135954974
N-[4-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]acetamide
CID 135512181
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-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
The IUPAC name of N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide (CID 135774929) is N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide is CCC(=O)Nc1ccc(C2=NN/C(=N/[C@@H](C)COC)SC2)cc1.
What is the InChIKey of N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
The InChIKey is LSHXSEDUIOYKCY-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-4-15(21)18-13-7-5-12(6-8-13)14-10-23-16(20-19-14)17-11(2)9-22-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)(H,18,21)/t11-/m0/s1.
What are the key properties of N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide has a molecular weight of 334.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide is sourced from PubChem (CID 135774929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).