ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate

C20H25FN4O3S2 — CID 46639726

IUPACethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nnc(NCc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C20H25FN4O3S2/c1-3-28-18(27)15-8-10-25(11-9-15)17(26)13(2)29-20-24-23-19(30-20)22-12-14-4-6-16(21)7-5-14/h4-7,13,15H,3,8-12H2,1-2H3,(H,22,23)
InChIKeyPHAVNRDZPZZVAV-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.57
Rot. Bonds8

About ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate

ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate (PubChem CID 46639726) has the molecular formula C20H25FN4O3S2 and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
PubChem CID46639726
Molecular FormulaC20H25FN4O3S2
Molecular Weight452.58 g/mol
Exact Mass452.14
IUPAC Nameethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nnc(NCc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C20H25FN4O3S2/c1-3-28-18(27)15-8-10-25(11-9-15)17(26)13(2)29-20-24-23-19(30-20)22-12-14-4-6-16(21)7-5-14/h4-7,13,15H,3,8-12H2,1-2H3,(H,22,23)
InChIKeyPHAVNRDZPZZVAV-UHFFFAOYSA-N
XLogP3.57
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 43032123
ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 112778342
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46639725
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 9327407
ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 55322902
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 17391067
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7449068
(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7987538
1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46625957
ethyl 1-[2-[3-(4-fluorophenyl)propanoyloxy]propanoyl]piperidine-4-carboxylate
CID 55380370
1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 17453898
ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 78780462

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate (CID 46639726) is ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)Sc2nnc(NCc3ccc(F)cc3)s2)CC1.
What is the InChIKey of ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
The InChIKey is PHAVNRDZPZZVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3S2/c1-3-28-18(27)15-8-10-25(11-9-15)17(26)13(2)29-20-24-23-19(30-20)22-12-14-4-6-16(21)7-5-14/h4-7,13,15H,3,8-12H2,1-2H3,(H,22,23).
What are the key properties of ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 46639726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).