N-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine

C18H21ClN2OS — CID 132606881

IUPACN-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine
SMILESClc1ccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)s1
InChIInChI=1S/C18H21ClN2OS/c19-17-2-1-16(23-17)15-6-14(21-22-15)10-20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,20H,3-5,7-10H2
InChIKeyCYYLTKUYRWCFAP-UHFFFAOYSA-N
MW348.90 g/mol
LogP5.11
Rot. Bonds4

About N-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine

N-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine (PubChem CID 132606881) has the molecular formula C18H21ClN2OS and a molecular weight of 348.90 g/mol. Its IUPAC name is N-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine
PubChem CID132606881
Molecular FormulaC18H21ClN2OS
Molecular Weight348.90 g/mol
Exact Mass348.11
IUPAC NameN-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine
SMILESClc1ccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)s1
InChIInChI=1S/C18H21ClN2OS/c19-17-2-1-16(23-17)15-6-14(21-22-15)10-20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,20H,3-5,7-10H2
InChIKeyCYYLTKUYRWCFAP-UHFFFAOYSA-N
XLogP5.11
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.90
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine?
The IUPAC name of N-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine (CID 132606881) is N-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine is Clc1ccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)s1.
What is the InChIKey of N-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine?
The InChIKey is CYYLTKUYRWCFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2OS/c19-17-2-1-16(23-17)15-6-14(21-22-15)10-20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,20H,3-5,7-10H2.
What are the key properties of N-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine?
N-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine has a molecular weight of 348.90 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine is sourced from PubChem (CID 132606881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).