N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

C20H24N4O2S2 — CID 41131231

IUPACN-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)s1)C1CC1
InChIInChI=1S/C20H24N4O2S2/c1-2-16(25)24(15-10-11-15)19-21-22-20(28-19)27-17(14-8-4-3-5-9-14)18(26)23-12-6-7-13-23/h3-5,8-9,15,17H,2,6-7,10-13H2,1H3/t17-/m1/s1
InChIKeyYXIYWGZZOYMKJB-QGZVFWFLSA-N
MW416.57 g/mol
LogP3.90
Rot. Bonds7

About N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 41131231) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID41131231
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC NameN-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)s1)C1CC1
InChIInChI=1S/C20H24N4O2S2/c1-2-16(25)24(15-10-11-15)19-21-22-20(28-19)27-17(14-8-4-3-5-9-14)18(26)23-12-6-7-13-23/h3-5,8-9,15,17H,2,6-7,10-13H2,1H3/t17-/m1/s1
InChIKeyYXIYWGZZOYMKJB-QGZVFWFLSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7698603
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 18197291
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7698608
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41235019
N-cyclopropyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783287
N-cyclopropyl-N-[5-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783396
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8783347
(2S)-N-(2-acetylphenyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064606
(2S)-N-cycloheptyl-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064588
N-[5-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783394
2-phenyl-1-piperidin-1-yl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 48914975
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8783370

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 41131231) is N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)N(c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is YXIYWGZZOYMKJB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-2-16(25)24(15-10-11-15)19-21-22-20(28-19)27-17(14-8-4-3-5-9-14)18(26)23-12-6-7-13-23/h3-5,8-9,15,17H,2,6-7,10-13H2,1H3/t17-/m1/s1.
What are the key properties of N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 416.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 41131231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).