1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

C16H21N5OS — CID 97023354

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
SMILESC[C@@H]1CCC[C@H](C)N1NC(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C16H21N5OS/c1-11-7-6-8-12(2)21(11)19-15(22)18-16-17-14(20-23-16)13-9-4-3-5-10-13/h3-5,9-12H,6-8H2,1-2H3,(H2,17,18,19,20,22)/t11-,12+
InChIKeyRYNSZZISCIIVDR-TXEJJXNPSA-N
MW331.44 g/mol
LogP3.50
Rot. Bonds3

About 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 97023354) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID97023354
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
SMILESC[C@@H]1CCC[C@H](C)N1NC(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C16H21N5OS/c1-11-7-6-8-12(2)21(11)19-15(22)18-16-17-14(20-23-16)13-9-4-3-5-10-13/h3-5,9-12H,6-8H2,1-2H3,(H2,17,18,19,20,22)/t11-,12+
InChIKeyRYNSZZISCIIVDR-TXEJJXNPSA-N
XLogP3.50
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea (CID 97023354) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea is C[C@@H]1CCC[C@H](C)N1NC(=O)Nc1nc(-c2ccccc2)ns1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is RYNSZZISCIIVDR-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-11-7-6-8-12(2)21(11)19-15(22)18-16-17-14(20-23-16)13-9-4-3-5-10-13/h3-5,9-12H,6-8H2,1-2H3,(H2,17,18,19,20,22)/t11-,12+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 331.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 97023354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).