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

C21H35N5OS — CID 87417660

IUPAC3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea
SMILESNC1CCN(Cc2cnc(NC(=O)N(C3CCCCC3)C3CCCCC3)s2)C1
InChIInChI=1S/C21H35N5OS/c22-16-11-12-25(14-16)15-19-13-23-20(28-19)24-21(27)26(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h13,16-18H,1-12,14-15,22H2,(H,23,24,27)
InChIKeyIXCRZJXUWCFWIN-UHFFFAOYSA-N
MW405.61 g/mol
LogP4.18
Rot. Bonds5

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

3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea (PubChem CID 87417660) has the molecular formula C21H35N5OS and a molecular weight of 405.61 g/mol. Its IUPAC name is 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea.

Molecular Properties

Compound Name3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea
PubChem CID87417660
Molecular FormulaC21H35N5OS
Molecular Weight405.61 g/mol
Exact Mass405.26
IUPAC Name3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea
SMILESNC1CCN(Cc2cnc(NC(=O)N(C3CCCCC3)C3CCCCC3)s2)C1
InChIInChI=1S/C21H35N5OS/c22-16-11-12-25(14-16)15-19-13-23-20(28-19)24-21(27)26(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h13,16-18H,1-12,14-15,22H2,(H,23,24,27)
InChIKeyIXCRZJXUWCFWIN-UHFFFAOYSA-N
XLogP4.18
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea with MolForge

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Related Compounds

2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide
CID 163368465
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-cyclohexylacetamide
CID 163368446
1-Cyclohexyl-3-(5-methylthiazol-2-yl)urea
CID 16729615
1-[1-(1,3-Thiazol-5-ylmethyl)piperidin-4-yl]imidazolidin-2-one
CID 134789042
N-(5-methyl-1,3-thiazol-2-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71986290
1-Cyclohexyl-3-(5-methyl-1,3-thiazol-2-yl)-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]urea
CID 57883537
3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide
CID 45239292
1,1-Dicyclohexyl-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 11255707
1-(1-Methylpiperidin-4-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 11586909
1-[(1-Ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 22559646
N-(4-Aminocyclohexyl)-N-cyclohexyl-N'-(5-methyl-1,3-thiazol-2-yl)urea
CID 57688297
1,1-Dicyclohexyl-3-[5-(4-oxo-piperidin-1-ylmethyl)-thiazol-2-yl]-urea
CID 57883477

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea?
The IUPAC name of 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea (CID 87417660) is 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea.
What is the SMILES notation for 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea?
The canonical SMILES for 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea is NC1CCN(Cc2cnc(NC(=O)N(C3CCCCC3)C3CCCCC3)s2)C1.
What is the InChIKey of 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea?
The InChIKey is IXCRZJXUWCFWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5OS/c22-16-11-12-25(14-16)15-19-13-23-20(28-19)24-21(27)26(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h13,16-18H,1-12,14-15,22H2,(H,23,24,27).
What are the key properties of 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea?
3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea has a molecular weight of 405.61 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea is sourced from PubChem (CID 87417660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).