N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide

C21H21Cl2N5OS — CID 509427

IUPACN-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide
SMILESO=C(Nc1nnc(NC2CCN(Cc3ccccc3)CC2)s1)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H21Cl2N5OS/c22-16-7-4-8-17(23)18(16)19(29)25-21-27-26-20(30-21)24-15-9-11-28(12-10-15)13-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,24,26)(H,25,27,29)
InChIKeyFZBDMAMTTDQQPX-UHFFFAOYSA-N
MW462.41 g/mol
LogP5.17
Rot. Bonds6

About N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide

N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide (PubChem CID 509427) has the molecular formula C21H21Cl2N5OS and a molecular weight of 462.41 g/mol. Its IUPAC name is N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide.

Molecular Properties

Compound NameN-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide
PubChem CID509427
Molecular FormulaC21H21Cl2N5OS
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC NameN-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide
SMILESO=C(Nc1nnc(NC2CCN(Cc3ccccc3)CC2)s1)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H21Cl2N5OS/c22-16-7-4-8-17(23)18(16)19(29)25-21-27-26-20(30-21)24-15-9-11-28(12-10-15)13-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,24,26)(H,25,27,29)
InChIKeyFZBDMAMTTDQQPX-UHFFFAOYSA-N
XLogP5.17
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide?
The IUPAC name of N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide (CID 509427) is N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide.
What is the SMILES notation for N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide?
The canonical SMILES for N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide is O=C(Nc1nnc(NC2CCN(Cc3ccccc3)CC2)s1)c1c(Cl)cccc1Cl.
What is the InChIKey of N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide?
The InChIKey is FZBDMAMTTDQQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5OS/c22-16-7-4-8-17(23)18(16)19(29)25-21-27-26-20(30-21)24-15-9-11-28(12-10-15)13-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,24,26)(H,25,27,29).
What are the key properties of N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide?
N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide has a molecular weight of 462.41 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide is sourced from PubChem (CID 509427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).