4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide

C20H28FN5O2S — CID 71857106

IUPAC4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
SMILESCN(C)CCCOC1CCN(C(=O)Nc2nnc(Cc3cccc(F)c3)s2)CC1
InChIInChI=1S/C20H28FN5O2S/c1-25(2)9-4-12-28-17-7-10-26(11-8-17)20(27)22-19-24-23-18(29-19)14-15-5-3-6-16(21)13-15/h3,5-6,13,17H,4,7-12,14H2,1-2H3,(H,22,24,27)
InChIKeyNBHIPCFCPBBGOW-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.23
Rot. Bonds8

About 4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide

4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide (PubChem CID 71857106) has the molecular formula C20H28FN5O2S and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
PubChem CID71857106
Molecular FormulaC20H28FN5O2S
Molecular Weight421.54 g/mol
Exact Mass421.19
IUPAC Name4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
SMILESCN(C)CCCOC1CCN(C(=O)Nc2nnc(Cc3cccc(F)c3)s2)CC1
InChIInChI=1S/C20H28FN5O2S/c1-25(2)9-4-12-28-17-7-10-26(11-8-17)20(27)22-19-24-23-18(29-19)14-15-5-3-6-16(21)13-15/h3,5-6,13,17H,4,7-12,14H2,1-2H3,(H,22,24,27)
InChIKeyNBHIPCFCPBBGOW-UHFFFAOYSA-N
XLogP3.23
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide (CID 71857106) is 4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide is CN(C)CCCOC1CCN(C(=O)Nc2nnc(Cc3cccc(F)c3)s2)CC1.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is NBHIPCFCPBBGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O2S/c1-25(2)9-4-12-28-17-7-10-26(11-8-17)20(27)22-19-24-23-18(29-19)14-15-5-3-6-16(21)13-15/h3,5-6,13,17H,4,7-12,14H2,1-2H3,(H,22,24,27).
What are the key properties of 4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide?
4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 71857106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).