N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide

C19H22FN5O2S — CID 123596455

IUPACN-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
SMILESCC(C=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1)NC(=O)C1CCCCN1
InChIInChI=1S/C19H22FN5O2S/c1-12(22-17(27)15-4-2-3-11-21-15)5-10-16(26)23-19-25-24-18(28-19)13-6-8-14(20)9-7-13/h5-10,12,15,21H,2-4,11H2,1H3,(H,22,27)(H,23,25,26)
InChIKeyLTOZDWMLYRGCKI-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.49
Rot. Bonds6

About N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide

N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide (PubChem CID 123596455) has the molecular formula C19H22FN5O2S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
PubChem CID123596455
Molecular FormulaC19H22FN5O2S
Molecular Weight403.48 g/mol
Exact Mass403.15
IUPAC NameN-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
SMILESCC(C=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1)NC(=O)C1CCCCN1
InChIInChI=1S/C19H22FN5O2S/c1-12(22-17(27)15-4-2-3-11-21-15)5-10-16(26)23-19-25-24-18(28-19)13-6-8-14(20)9-7-13/h5-10,12,15,21H,2-4,11H2,1H3,(H,22,27)(H,23,25,26)
InChIKeyLTOZDWMLYRGCKI-UHFFFAOYSA-N
XLogP2.49
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide?
The IUPAC name of N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide (CID 123596455) is N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide?
The canonical SMILES for N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide is CC(C=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1)NC(=O)C1CCCCN1.
What is the InChIKey of N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide?
The InChIKey is LTOZDWMLYRGCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2S/c1-12(22-17(27)15-4-2-3-11-21-15)5-10-16(26)23-19-25-24-18(28-19)13-6-8-14(20)9-7-13/h5-10,12,15,21H,2-4,11H2,1H3,(H,22,27)(H,23,25,26).
What are the key properties of N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide?
N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 123596455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).