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

C23H26FN5O2S2 — CID 77352640

IUPAC4-[(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(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)
InChIKeyFASUXEMXKMOFCR-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.00
Rot. Bonds10

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

4-[(2-amino-3-thiophen-2-ylpropanoyl)amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide (PubChem CID 77352640) has the molecular formula C23H26FN5O2S2 and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-[(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-[(2-amino-3-thiophen-2-ylpropanoyl)amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide
PubChem CID77352640
Molecular FormulaC23H26FN5O2S2
Molecular Weight487.63 g/mol
Exact Mass487.15
IUPAC Name4-[(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(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)
InChIKeyFASUXEMXKMOFCR-UHFFFAOYSA-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

CID 3152692
CID 3152692
CID 4116600
CID 4116600
CID 741037
CID 741037
CID 1444698
CID 1444698
CID 25115357
CID 25115357
CID 44568621
CID 44568621
CID 25115127
CID 25115127
CID 743391
CID 743391
CID 2469815
CID 2469815
CID 3220538
CID 3220538
CID 3479224
CID 3479224
CID 3584601
CID 3584601

Frequently Asked Questions

What is the IUPAC name of 4-[(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-[(2-amino-3-thiophen-2-ylpropanoyl)amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide (CID 77352640) is 4-[(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-[(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-[(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(N)Cc1cccs1.
What is the InChIKey of 4-[(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-UHFFFAOYSA-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).
What are the key properties of 4-[(2-amino-3-thiophen-2-ylpropanoyl)amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide?
4-[(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-[(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 77352640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).