2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide

C17H19FN4O2S2 — CID 24629119

IUPAC2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide
SMILESCCC(Sc1nnc(N(C(C)=O)C2CC2)s1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H19FN4O2S2/c1-3-14(15(24)19-12-6-4-11(18)5-7-12)25-17-21-20-16(26-17)22(10(2)23)13-8-9-13/h4-7,13-14H,3,8-9H2,1-2H3,(H,19,24)
InChIKeyGNXHPGLIUXKCBT-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.70
Rot. Bonds7

About 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide

2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide (PubChem CID 24629119) has the molecular formula C17H19FN4O2S2 and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide.

Molecular Properties

Compound Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide
PubChem CID24629119
Molecular FormulaC17H19FN4O2S2
Molecular Weight394.50 g/mol
Exact Mass394.09
IUPAC Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide
SMILESCCC(Sc1nnc(N(C(C)=O)C2CC2)s1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H19FN4O2S2/c1-3-14(15(24)19-12-6-4-11(18)5-7-12)25-17-21-20-16(26-17)22(10(2)23)13-8-9-13/h4-7,13-14H,3,8-9H2,1-2H3,(H,19,24)
InChIKeyGNXHPGLIUXKCBT-UHFFFAOYSA-N
XLogP3.70
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.70
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-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 24629114
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 42895834
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 55528968
(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-(3,4-difluorophenyl)propanamide
CID 9064581
N-cyclopropyl-N-[5-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783396
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 8783389
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 9064549
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 18092271
(2R)-N-(4-acetylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 834126
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 33042666
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-acetylphenyl)butanamide
CID 2931489

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide?
The IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide (CID 24629119) is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide.
What is the SMILES notation for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide?
The canonical SMILES for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide is CCC(Sc1nnc(N(C(C)=O)C2CC2)s1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide?
The InChIKey is GNXHPGLIUXKCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2S2/c1-3-14(15(24)19-12-6-4-11(18)5-7-12)25-17-21-20-16(26-17)22(10(2)23)13-8-9-13/h4-7,13-14H,3,8-9H2,1-2H3,(H,19,24).
What are the key properties of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide?
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide has a molecular weight of 394.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide is sourced from PubChem (CID 24629119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).