(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide

C16H27N3OS3 — CID 8939009

IUPAC(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide
SMILESCCCCSc1nnc(S[C@H](C)C(=O)NC2CCCCCC2)s1
InChIInChI=1S/C16H27N3OS3/c1-3-4-11-21-15-18-19-16(23-15)22-12(2)14(20)17-13-9-7-5-6-8-10-13/h12-13H,3-11H2,1-2H3,(H,17,20)/t12-/m1/s1
InChIKeyRGTQNKPPJWDETM-GFCCVEGCSA-N
MW373.61 g/mol
LogP4.75
Rot. Bonds8

About (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide

(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide (PubChem CID 8939009) has the molecular formula C16H27N3OS3 and a molecular weight of 373.61 g/mol. Its IUPAC name is (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide
PubChem CID8939009
Molecular FormulaC16H27N3OS3
Molecular Weight373.61 g/mol
Exact Mass373.13
IUPAC Name(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide
SMILESCCCCSc1nnc(S[C@H](C)C(=O)NC2CCCCCC2)s1
InChIInChI=1S/C16H27N3OS3/c1-3-4-11-21-15-18-19-16(23-15)22-12(2)14(20)17-13-9-7-5-6-8-10-13/h12-13H,3-11H2,1-2H3,(H,17,20)/t12-/m1/s1
InChIKeyRGTQNKPPJWDETM-GFCCVEGCSA-N
XLogP4.75
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylpropanamide
CID 43030011
(2S)-N-cyclopentyl-2-[[5-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 25442332
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 8938893
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide
CID 43015197
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclooctylacetamide
CID 55375715
(2S)-N-cyclopentyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 40678669
(2R)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11913602
(2R)-N-cyclopentyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 40810925
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 16601947
(2R)-N-(cyclohexylcarbamoyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7557489
(2S)-N-cycloheptyl-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064588
N-(cyclohexylcarbamoyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46826377

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide?
The IUPAC name of (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide (CID 8939009) is (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide.
What is the SMILES notation for (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide?
The canonical SMILES for (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide is CCCCSc1nnc(S[C@H](C)C(=O)NC2CCCCCC2)s1.
What is the InChIKey of (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide?
The InChIKey is RGTQNKPPJWDETM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H27N3OS3/c1-3-4-11-21-15-18-19-16(23-15)22-12(2)14(20)17-13-9-7-5-6-8-10-13/h12-13H,3-11H2,1-2H3,(H,17,20)/t12-/m1/s1.
What are the key properties of (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide?
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide has a molecular weight of 373.61 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide is sourced from PubChem (CID 8939009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).