5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine

C35H55BrN10O2S3 — CID 158337952

IUPAC5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine
SMILESCN(C)c1nsc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)c(Br)c4)CC3)CC2)n1.CN(C)c1nsc(N2CCC(C3CCNCC3)CC2)n1
InChIInChI=1S/C21H30BrN5O2S2.C14H25N5S/c1-25(2)20-23-21(30-24-20)27-12-8-16(9-13-27)15-6-10-26(11-7-15)17-4-5-19(18(22)14-17)31(3,28)29;1-18(2)13-16-14(20-17-13)19-9-5-12(6-10-19)11-3-7-15-8-4-11/h4-5,14-16H,6-13H2,1-3H3;11-12,15H,3-10H2,1-2H3
InChIKeyGQUSVDBMZQWONX-UHFFFAOYSA-N
MW824.00 g/mol
LogP5.72
Rot. Bonds8

About 5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine

5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine (PubChem CID 158337952) has the molecular formula C35H55BrN10O2S3 and a molecular weight of 824.00 g/mol. Its IUPAC name is 5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine.

Molecular Properties

Compound Name5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine
PubChem CID158337952
Molecular FormulaC35H55BrN10O2S3
Molecular Weight824.00 g/mol
Exact Mass822.29
IUPAC Name5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine
SMILESCN(C)c1nsc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)c(Br)c4)CC3)CC2)n1.CN(C)c1nsc(N2CCC(C3CCNCC3)CC2)n1
InChIInChI=1S/C21H30BrN5O2S2.C14H25N5S/c1-25(2)20-23-21(30-24-20)27-12-8-16(9-13-27)15-6-10-26(11-7-15)17-4-5-19(18(22)14-17)31(3,28)29;1-18(2)13-16-14(20-17-13)19-9-5-12(6-10-19)11-3-7-15-8-4-11/h4-5,14-16H,6-13H2,1-3H3;11-12,15H,3-10H2,1-2H3
InChIKeyGQUSVDBMZQWONX-UHFFFAOYSA-N
XLogP5.72
TPSA113.93 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.00
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine?
The IUPAC name of 5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine (CID 158337952) is 5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine.
What is the SMILES notation for 5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine?
The canonical SMILES for 5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine is CN(C)c1nsc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)c(Br)c4)CC3)CC2)n1.CN(C)c1nsc(N2CCC(C3CCNCC3)CC2)n1.
What is the InChIKey of 5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine?
The InChIKey is GQUSVDBMZQWONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN5O2S2.C14H25N5S/c1-25(2)20-23-21(30-24-20)27-12-8-16(9-13-27)15-6-10-26(11-7-15)17-4-5-19(18(22)14-17)31(3,28)29;1-18(2)13-16-14(20-17-13)19-9-5-12(6-10-19)11-3-7-15-8-4-11/h4-5,14-16H,6-13H2,1-3H3;11-12,15H,3-10H2,1-2H3.
What are the key properties of 5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine?
5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine has a molecular weight of 824.00 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(3-bromo-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine;N,N-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine is sourced from PubChem (CID 158337952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).