3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea

C22H37N5OS — CID 87417769

IUPAC3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea
SMILESNC1CCN(Cc2cnc(NC(=O)N(C3CCCCC3)C3CCCCC3)s2)CC1
InChIInChI=1S/C22H37N5OS/c23-17-11-13-26(14-12-17)16-20-15-24-21(29-20)25-22(28)27(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h15,17-19H,1-14,16,23H2,(H,24,25,28)
InChIKeyCLHAOHQDRCUFLF-UHFFFAOYSA-N
MW419.64 g/mol
LogP4.57
Rot. Bonds5

About 3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea

3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea (PubChem CID 87417769) has the molecular formula C22H37N5OS and a molecular weight of 419.64 g/mol. Its IUPAC name is 3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea.

Molecular Properties

Compound Name3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea
PubChem CID87417769
Molecular FormulaC22H37N5OS
Molecular Weight419.64 g/mol
Exact Mass419.27
IUPAC Name3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea
SMILESNC1CCN(Cc2cnc(NC(=O)N(C3CCCCC3)C3CCCCC3)s2)CC1
InChIInChI=1S/C22H37N5OS/c23-17-11-13-26(14-12-17)16-20-15-24-21(29-20)25-22(28)27(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h15,17-19H,1-14,16,23H2,(H,24,25,28)
InChIKeyCLHAOHQDRCUFLF-UHFFFAOYSA-N
XLogP4.57
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea?
The IUPAC name of 3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea (CID 87417769) is 3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea.
What is the SMILES notation for 3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea?
The canonical SMILES for 3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea is NC1CCN(Cc2cnc(NC(=O)N(C3CCCCC3)C3CCCCC3)s2)CC1.
What is the InChIKey of 3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea?
The InChIKey is CLHAOHQDRCUFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5OS/c23-17-11-13-26(14-12-17)16-20-15-24-21(29-20)25-22(28)27(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h15,17-19H,1-14,16,23H2,(H,24,25,28).
What are the key properties of 3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea?
3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea has a molecular weight of 419.64 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea is sourced from PubChem (CID 87417769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).