N,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine

C22H33N5O2S2 — CID 59178893

IUPACN,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine
SMILESCN(C)c1nsc(N2CCC(C3CCN(c4ccc(CS(C)(=O)=O)cc4)CC3)CC2)n1
InChIInChI=1S/C22H33N5O2S2/c1-25(2)21-23-22(30-24-21)27-14-10-19(11-15-27)18-8-12-26(13-9-18)20-6-4-17(5-7-20)16-31(3,28)29/h4-7,18-19H,8-16H2,1-3H3
InChIKeyGYUYLJABKSGZHF-UHFFFAOYSA-N
MW463.67 g/mol
LogP3.28
Rot. Bonds6

About N,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine

N,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine (PubChem CID 59178893) has the molecular formula C22H33N5O2S2 and a molecular weight of 463.67 g/mol. Its IUPAC name is N,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine
PubChem CID59178893
Molecular FormulaC22H33N5O2S2
Molecular Weight463.67 g/mol
Exact Mass463.21
IUPAC NameN,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine
SMILESCN(C)c1nsc(N2CCC(C3CCN(c4ccc(CS(C)(=O)=O)cc4)CC3)CC2)n1
InChIInChI=1S/C22H33N5O2S2/c1-25(2)21-23-22(30-24-21)27-14-10-19(11-15-27)18-8-12-26(13-9-18)20-6-4-17(5-7-20)16-31(3,28)29/h4-7,18-19H,8-16H2,1-3H3
InChIKeyGYUYLJABKSGZHF-UHFFFAOYSA-N
XLogP3.28
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.67
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine?
The IUPAC name of N,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine (CID 59178893) is N,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine.
What is the SMILES notation for N,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine?
The canonical SMILES for N,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine is CN(C)c1nsc(N2CCC(C3CCN(c4ccc(CS(C)(=O)=O)cc4)CC3)CC2)n1.
What is the InChIKey of N,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine?
The InChIKey is GYUYLJABKSGZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S2/c1-25(2)21-23-22(30-24-21)27-14-10-19(11-15-27)18-8-12-26(13-9-18)20-6-4-17(5-7-20)16-31(3,28)29/h4-7,18-19H,8-16H2,1-3H3.
What are the key properties of N,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine?
N,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine has a molecular weight of 463.67 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[4-[1-[4-(methylsulfonylmethyl)phenyl]piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine is sourced from PubChem (CID 59178893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).