2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone

C22H22N4OS3 — CID 2417720

IUPAC2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnc(NC2CCCCC2)s1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H22N4OS3/c27-20(14-28-22-25-24-21(30-22)23-15-8-2-1-3-9-15)26-16-10-4-6-12-18(16)29-19-13-7-5-11-17(19)26/h4-7,10-13,15H,1-3,8-9,14H2,(H,23,24)
InChIKeyAESHRGDHQJXRFT-UHFFFAOYSA-N
MW454.65 g/mol
LogP6.20
Rot. Bonds5

About 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone

2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 2417720) has the molecular formula C22H22N4OS3 and a molecular weight of 454.65 g/mol. Its IUPAC name is 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID2417720
Molecular FormulaC22H22N4OS3
Molecular Weight454.65 g/mol
Exact Mass454.10
IUPAC Name2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnc(NC2CCCCC2)s1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H22N4OS3/c27-20(14-28-22-25-24-21(30-22)23-15-8-2-1-3-9-15)26-16-10-4-6-12-18(16)29-19-13-7-5-11-17(19)26/h4-7,10-13,15H,1-3,8-9,14H2,(H,23,24)
InChIKeyAESHRGDHQJXRFT-UHFFFAOYSA-N
XLogP6.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone with MolForge

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Related Compounds

2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 41293005
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 36540804
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 17402396
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8674554
N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40623501
N-cyclohexyl-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 47096016
1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8674759
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 36540463
N-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]furan-2-carboxamide
CID 17460426
3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 94705670
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 34399274
N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2435052

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 2417720) is 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is O=C(CSc1nnc(NC2CCCCC2)s1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is AESHRGDHQJXRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS3/c27-20(14-28-22-25-24-21(30-22)23-15-8-2-1-3-9-15)26-16-10-4-6-12-18(16)29-19-13-7-5-11-17(19)26/h4-7,10-13,15H,1-3,8-9,14H2,(H,23,24).
What are the key properties of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 454.65 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 2417720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).