4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide

C23H26FN5O2S2 — CID 140583688

IUPAC4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide
SMILESCC(C)CC(C=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1)NC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C23H26FN5O2S2/c1-14(2)12-17(26-21(31)19(25)13-18-4-3-11-32-18)9-10-20(30)27-23-29-28-22(33-23)15-5-7-16(24)8-6-15/h3-11,14,17,19H,12-13,25H2,1-2H3,(H,26,31)(H,27,29,30)/t17?,19-/m0/s1
InChIKeyFASUXEMXKMOFCR-NNBQYGFHSA-N
MW487.63 g/mol
LogP4.00
Rot. Bonds10

About 4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide

4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide (PubChem CID 140583688) has the molecular formula C23H26FN5O2S2 and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide
PubChem CID140583688
Molecular FormulaC23H26FN5O2S2
Molecular Weight487.63 g/mol
Exact Mass487.15
IUPAC Name4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide
SMILESCC(C)CC(C=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1)NC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C23H26FN5O2S2/c1-14(2)12-17(26-21(31)19(25)13-18-4-3-11-32-18)9-10-20(30)27-23-29-28-22(33-23)15-5-7-16(24)8-6-15/h3-11,14,17,19H,12-13,25H2,1-2H3,(H,26,31)(H,27,29,30)/t17?,19-/m0/s1
InChIKeyFASUXEMXKMOFCR-NNBQYGFHSA-N
XLogP4.00
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 3152692
N-(5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide
CID 4116600
4-fluoro-N-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741037
N-cyclopentyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 1444698
(2R)-N-[5-(4-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(cinnamoyl)amino]-propanamide
CID 25115357
(2R)-N-[5-phenyl-1,3,4-thiadiazol-2-yl]-2-[(cinnamoyl)amino]-propanamide
CID 44568621
(2r)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(phenylacetyl)amino]-propanamide
CID 25115127
2-fluoro-N-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 743391
(2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2469815
2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3220538
3-fluoro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3479224
N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
CID 3584601

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide?
The IUPAC name of 4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide (CID 140583688) is 4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide.
What is the SMILES notation for 4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide?
The canonical SMILES for 4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide is CC(C)CC(C=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1)NC(=O)[C@@H](N)Cc1cccs1.
What is the InChIKey of 4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide?
The InChIKey is FASUXEMXKMOFCR-NNBQYGFHSA-N. The full InChI is InChI=1S/C23H26FN5O2S2/c1-14(2)12-17(26-21(31)19(25)13-18-4-3-11-32-18)9-10-20(30)27-23-29-28-22(33-23)15-5-7-16(24)8-6-15/h3-11,14,17,19H,12-13,25H2,1-2H3,(H,26,31)(H,27,29,30)/t17?,19-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide?
4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide has a molecular weight of 487.63 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide is sourced from PubChem (CID 140583688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).