1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C18H27N3OS2 — CID 46826422

IUPAC1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCCNc1nnc(SC(C)C(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C18H27N3OS2/c1-3-4-19-16-20-21-17(24-16)23-11(2)15(22)18-8-12-5-13(9-18)7-14(6-12)10-18/h11-14H,3-10H2,1-2H3,(H,19,20)
InChIKeyADMGEQIWMLDNCV-UHFFFAOYSA-N
MW365.57 g/mol
LogP4.63
Rot. Bonds7

About 1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 46826422) has the molecular formula C18H27N3OS2 and a molecular weight of 365.57 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID46826422
Molecular FormulaC18H27N3OS2
Molecular Weight365.57 g/mol
Exact Mass365.16
IUPAC Name1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCCNc1nnc(SC(C)C(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C18H27N3OS2/c1-3-4-19-16-20-21-17(24-16)23-11(2)15(22)18-8-12-5-13(9-18)7-14(6-12)10-18/h11-14H,3-10H2,1-2H3,(H,19,20)
InChIKeyADMGEQIWMLDNCV-UHFFFAOYSA-N
XLogP4.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9378718
(2S)-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9378732
1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 18080502
N-(cyclohexylcarbamoyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46826377
1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46826351
(2S)-N-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8911091
(2S)-N-(2,6-difluorophenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993497
N-(2-phenylpropyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51210035
ethyl 1-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 43032123
2-[2-[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 52531669
N'-[(2S)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8911593
(2S)-N-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993441

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 46826422) is 1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is CCCNc1nnc(SC(C)C(=O)C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of 1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is ADMGEQIWMLDNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS2/c1-3-4-19-16-20-21-17(24-16)23-11(2)15(22)18-8-12-5-13(9-18)7-14(6-12)10-18/h11-14H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 365.57 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 46826422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).