5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine

C19H27N5OS2 — CID 123743718

IUPAC5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine
SMILES[H]/N=C1/SC(C2CCCC(c3nnc(N=C(C)C4CCOC4)s3)C2)=NCC1C
InChIInChI=1S/C19H27N5OS2/c1-11-9-21-17(26-16(11)20)13-4-3-5-14(8-13)18-23-24-19(27-18)22-12(2)15-6-7-25-10-15/h11,13-15,20H,3-10H2,1-2H3/b20-16+,22-12?
InChIKeyRUNXPYDHJPJZHI-ZUHNZWGESA-N
MW405.59 g/mol
LogP4.70
Rot. Bonds4

About 5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine

5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine (PubChem CID 123743718) has the molecular formula C19H27N5OS2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine.

Molecular Properties

Compound Name5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine
PubChem CID123743718
Molecular FormulaC19H27N5OS2
Molecular Weight405.59 g/mol
Exact Mass405.17
IUPAC Name5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine
SMILES[H]/N=C1/SC(C2CCCC(c3nnc(N=C(C)C4CCOC4)s3)C2)=NCC1C
InChIInChI=1S/C19H27N5OS2/c1-11-9-21-17(26-16(11)20)13-4-3-5-14(8-13)18-23-24-19(27-18)22-12(2)15-6-7-25-10-15/h11,13-15,20H,3-10H2,1-2H3/b20-16+,22-12?
InChIKeyRUNXPYDHJPJZHI-ZUHNZWGESA-N
XLogP4.70
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine with MolForge

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Related Compounds

5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine
CID 123298397
5-[3-[5-(5,5,5-trifluoropentan-2-ylideneamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-amine
CID 123883980
2-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)guanidine
CID 14140369
N-methyl-N-[5-(oxolan-3-yl)-1,3,4-thiadiazol-2-yl]oxolane-3-carboxamide
CID 651149
5-[(3S)-oxolan-3-yl]-1,3,4-thiadiazol-2-amine
CID 94191622
N,N-diethyloxolane-3-carboximidamide
CID 65329829
5-[(1S,3S)-3-(2-amino-3-methyl-2H-1,3,4-thiadiazol-5-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine
CID 138481149
N-[5-[(1S,3S)-3-[5-(cyclopentanecarbonylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
CID 90163335
5-[(3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclopentyl]-1,3,4-thiadiazol-2-amine
CID 144630869
2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163309
(NE,R)-2-methyl-N-[1-(oxolan-3-yl)ethylidene]propane-2-sulfinamide
CID 163198694
2-[methyl-(3-methylcyclohexyl)amino]-1-(oxolan-3-yl)ethanone
CID 104750164

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine?
The IUPAC name of 5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine (CID 123743718) is 5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine.
What is the SMILES notation for 5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine?
The canonical SMILES for 5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine is [H]/N=C1/SC(C2CCCC(c3nnc(N=C(C)C4CCOC4)s3)C2)=NCC1C.
What is the InChIKey of 5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine?
The InChIKey is RUNXPYDHJPJZHI-ZUHNZWGESA-N. The full InChI is InChI=1S/C19H27N5OS2/c1-11-9-21-17(26-16(11)20)13-4-3-5-14(8-13)18-23-24-19(27-18)22-12(2)15-6-7-25-10-15/h11,13-15,20H,3-10H2,1-2H3/b20-16+,22-12?.
What are the key properties of 5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine?
5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine has a molecular weight of 405.59 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine is sourced from PubChem (CID 123743718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).