1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea

C16H28N4O3 — CID 111505618

IUPAC1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea
SMILESCC(C)c1noc(CCCNC(=O)NC2CCCC2(C)CO)n1
InChIInChI=1S/C16H28N4O3/c1-11(2)14-19-13(23-20-14)7-5-9-17-15(22)18-12-6-4-8-16(12,3)10-21/h11-12,21H,4-10H2,1-3H3,(H2,17,18,22)
InChIKeySBDUAYGACHJATI-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.98
Rot. Bonds7

About 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea

1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea (PubChem CID 111505618) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea
PubChem CID111505618
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea
SMILESCC(C)c1noc(CCCNC(=O)NC2CCCC2(C)CO)n1
InChIInChI=1S/C16H28N4O3/c1-11(2)14-19-13(23-20-14)7-5-9-17-15(22)18-12-6-4-8-16(12,3)10-21/h11-12,21H,4-10H2,1-3H3,(H2,17,18,22)
InChIKeySBDUAYGACHJATI-UHFFFAOYSA-N
XLogP1.98
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 111722412
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111504886
4-methyl-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperidine-1-carboxamide
CID 52826047
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[2-(3-methylbutoxy)ethyl]urea
CID 111505389
1-(1-methoxypropan-2-yl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea
CID 60614468
3-hydroxy-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperidine-1-carboxamide
CID 110911744
N-[(1-hydroxycyclobutyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 111445129
N-(3-hydroxypropyl)-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 110893892
N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pentanamide
CID 60590938
1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea
CID 95904993
N-[(1-hydroxycycloheptyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 111428658
3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide
CID 49032431

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea?
The IUPAC name of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea (CID 111505618) is 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea?
The canonical SMILES for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea is CC(C)c1noc(CCCNC(=O)NC2CCCC2(C)CO)n1.
What is the InChIKey of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea?
The InChIKey is SBDUAYGACHJATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-11(2)14-19-13(23-20-14)7-5-9-17-15(22)18-12-6-4-8-16(12,3)10-21/h11-12,21H,4-10H2,1-3H3,(H2,17,18,22).
What are the key properties of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea?
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea has a molecular weight of 324.43 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea is sourced from PubChem (CID 111505618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).