(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide

C17H18F2N4O2S2 — CID 9064581

IUPAC(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
SMILESCCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2)s1)C1CC1
InChIInChI=1S/C17H18F2N4O2S2/c1-3-14(24)23(11-5-6-11)16-21-22-17(27-16)26-9(2)15(25)20-10-4-7-12(18)13(19)8-10/h4,7-9,11H,3,5-6H2,1-2H3,(H,20,25)/t9-/m1/s1
InChIKeyDICVWTHZIIIXDB-SECBINFHSA-N
MW412.49 g/mol
LogP3.84
Rot. Bonds7

About (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide

(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide (PubChem CID 9064581) has the molecular formula C17H18F2N4O2S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
PubChem CID9064581
Molecular FormulaC17H18F2N4O2S2
Molecular Weight412.49 g/mol
Exact Mass412.08
IUPAC Name(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
SMILESCCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2)s1)C1CC1
InChIInChI=1S/C17H18F2N4O2S2/c1-3-14(24)23(11-5-6-11)16-21-22-17(27-16)26-9(2)15(25)20-10-4-7-12(18)13(19)8-10/h4,7-9,11H,3,5-6H2,1-2H3,(H,20,25)/t9-/m1/s1
InChIKeyDICVWTHZIIIXDB-SECBINFHSA-N
XLogP3.84
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
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

2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 18092271
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8783347
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 9064549
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 41190196
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 55528968
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 8783389
(2S)-N-(2-acetylphenyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064606
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-(2-phenylphenyl)propanamide
CID 41235019
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8783370
(2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064567
(2S)-N-cycloheptyl-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064588

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The IUPAC name of (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide (CID 9064581) is (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide is CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2)s1)C1CC1.
What is the InChIKey of (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The InChIKey is DICVWTHZIIIXDB-SECBINFHSA-N. The full InChI is InChI=1S/C17H18F2N4O2S2/c1-3-14(24)23(11-5-6-11)16-21-22-17(27-16)26-9(2)15(25)20-10-4-7-12(18)13(19)8-10/h4,7-9,11H,3,5-6H2,1-2H3,(H,20,25)/t9-/m1/s1.
What are the key properties of (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide?
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide has a molecular weight of 412.49 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 9064581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).