4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine

C32H43ClN2S2 — CID 163624646

IUPAC4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine
SMILESClc1ccc(CNC23CC4CC(C2)C(CCc2ccc(CNC56CC7CC(CC(C7)C5)C6)s2)C(C4)C3)s1
InChIInChI=1S/C32H43ClN2S2/c33-30-6-4-28(37-30)19-35-32-15-23-10-24(16-32)29(25(11-23)17-32)5-3-26-1-2-27(36-26)18-34-31-12-20-7-21(13-31)9-22(8-20)14-31/h1-2,4,6,20-25,29,34-35H,3,5,7-19H2
InChIKeyHRALQVQKHMHNPS-UHFFFAOYSA-N
MW555.30 g/mol
LogP8.44
Rot. Bonds9

About 4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine

4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine (PubChem CID 163624646) has the molecular formula C32H43ClN2S2 and a molecular weight of 555.30 g/mol. Its IUPAC name is 4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine.

Molecular Properties

Compound Name4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine
PubChem CID163624646
Molecular FormulaC32H43ClN2S2
Molecular Weight555.30 g/mol
Exact Mass554.26
IUPAC Name4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine
SMILESClc1ccc(CNC23CC4CC(C2)C(CCc2ccc(CNC56CC7CC(CC(C7)C5)C6)s2)C(C4)C3)s1
InChIInChI=1S/C32H43ClN2S2/c33-30-6-4-28(37-30)19-35-32-15-23-10-24(16-32)29(25(11-23)17-32)5-3-26-1-2-27(36-26)18-34-31-12-20-7-21(13-31)9-22(8-20)14-31/h1-2,4,6,20-25,29,34-35H,3,5,7-19H2
InChIKeyHRALQVQKHMHNPS-UHFFFAOYSA-N
XLogP8.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.30
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine?
The IUPAC name of 4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine (CID 163624646) is 4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine.
What is the SMILES notation for 4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine?
The canonical SMILES for 4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine is Clc1ccc(CNC23CC4CC(C2)C(CCc2ccc(CNC56CC7CC(CC(C7)C5)C6)s2)C(C4)C3)s1.
What is the InChIKey of 4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine?
The InChIKey is HRALQVQKHMHNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2S2/c33-30-6-4-28(37-30)19-35-32-15-23-10-24(16-32)29(25(11-23)17-32)5-3-26-1-2-27(36-26)18-34-31-12-20-7-21(13-31)9-22(8-20)14-31/h1-2,4,6,20-25,29,34-35H,3,5,7-19H2.
What are the key properties of 4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine?
4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine has a molecular weight of 555.30 g/mol, XLogP of 8.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(1-adamantylamino)methyl]thiophen-2-yl]ethyl]-N-[(5-chlorothiophen-2-yl)methyl]adamantan-1-amine is sourced from PubChem (CID 163624646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).