N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C19H25N5OS2 — CID 55523310

IUPACN-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC=CCNc1nnc(SC(C)C(=O)NC2CCN(Cc3ccccc3)C2)s1
InChIInChI=1S/C19H25N5OS2/c1-3-10-20-18-22-23-19(27-18)26-14(2)17(25)21-16-9-11-24(13-16)12-15-7-5-4-6-8-15/h3-8,14,16H,1,9-13H2,2H3,(H,20,22)(H,21,25)
InChIKeyOTWMEBWEPFNATL-UHFFFAOYSA-N
MW403.58 g/mol
LogP3.01
Rot. Bonds9

About N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 55523310) has the molecular formula C19H25N5OS2 and a molecular weight of 403.58 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID55523310
Molecular FormulaC19H25N5OS2
Molecular Weight403.58 g/mol
Exact Mass403.15
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC=CCNc1nnc(SC(C)C(=O)NC2CCN(Cc3ccccc3)C2)s1
InChIInChI=1S/C19H25N5OS2/c1-3-10-20-18-22-23-19(27-18)26-14(2)17(25)21-16-9-11-24(13-16)12-15-7-5-4-6-8-15/h3-8,14,16H,1,9-13H2,2H3,(H,20,22)(H,21,25)
InChIKeyOTWMEBWEPFNATL-UHFFFAOYSA-N
XLogP3.01
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 8574021
N-(1-benzylpyrrolidin-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18202307
(2S)-N-cyclopropyl-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8603173
N'-[(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8956974
N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 47008045
(2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8573983
N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798185
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 11916061
N-[(4-chlorophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236028
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797841
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42897337

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 55523310) is N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C=CCNc1nnc(SC(C)C(=O)NC2CCN(Cc3ccccc3)C2)s1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is OTWMEBWEPFNATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS2/c1-3-10-20-18-22-23-19(27-18)26-14(2)17(25)21-16-9-11-24(13-16)12-15-7-5-4-6-8-15/h3-8,14,16H,1,9-13H2,2H3,(H,20,22)(H,21,25).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 403.58 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 55523310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).