4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid

C16H16F2N4O2S2 — CID 87955684

IUPAC4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid
SMILESNc1nc(NC2CCN(C(=O)S)CC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H16F2N4O2S2/c17-9-2-1-3-10(18)11(9)12(23)13-14(19)21-15(26-13)20-8-4-6-22(7-5-8)16(24)25/h1-3,8H,4-7,19H2,(H,20,21)(H,24,25)
InChIKeyHWFZLWKSMUSTFA-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.16
Rot. Bonds4

About 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid (PubChem CID 87955684) has the molecular formula C16H16F2N4O2S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid
PubChem CID87955684
Molecular FormulaC16H16F2N4O2S2
Molecular Weight398.46 g/mol
Exact Mass398.07
IUPAC Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid
SMILESNc1nc(NC2CCN(C(=O)S)CC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H16F2N4O2S2/c17-9-2-1-3-10(18)11(9)12(23)13-14(19)21-15(26-13)20-8-4-6-22(7-5-8)16(24)25/h1-3,8H,4-7,19H2,(H,20,21)(H,24,25)
InChIKeyHWFZLWKSMUSTFA-UHFFFAOYSA-N
XLogP3.16
TPSA88.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid?
The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid (CID 87955684) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid.
What is the SMILES notation for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid?
The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid is Nc1nc(NC2CCN(C(=O)S)CC2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid?
The InChIKey is HWFZLWKSMUSTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O2S2/c17-9-2-1-3-10(18)11(9)12(23)13-14(19)21-15(26-13)20-8-4-6-22(7-5-8)16(24)25/h1-3,8H,4-7,19H2,(H,20,21)(H,24,25).
What are the key properties of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid?
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid has a molecular weight of 398.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid is sourced from PubChem (CID 87955684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).