N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine

C36H42N4O2S2 — CID 123155435

IUPACN-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine
SMILESc1sc(-c2ccc(-c3cc(CNC45CC6CC(CC(C6)C4)C5)on3)s2)cc1-c1cc(CNC23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C36H42N4O2S2/c1-2-33(44-32(1)30-11-29(41-40-30)19-38-36-15-24-6-25(16-36)8-26(7-24)17-36)34-9-27(20-43-34)31-10-28(39-42-31)18-37-35-12-21-3-22(13-35)5-23(4-21)14-35/h1-2,9-11,20-26,37-38H,3-8,12-19H2
InChIKeyXRLKDOSPOBGANT-UHFFFAOYSA-N
MW626.89 g/mol
LogP8.90
Rot. Bonds9

About N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine

N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine (PubChem CID 123155435) has the molecular formula C36H42N4O2S2 and a molecular weight of 626.89 g/mol. Its IUPAC name is N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine
PubChem CID123155435
Molecular FormulaC36H42N4O2S2
Molecular Weight626.89 g/mol
Exact Mass626.27
IUPAC NameN-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine
SMILESc1sc(-c2ccc(-c3cc(CNC45CC6CC(CC(C6)C4)C5)on3)s2)cc1-c1cc(CNC23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C36H42N4O2S2/c1-2-33(44-32(1)30-11-29(41-40-30)19-38-36-15-24-6-25(16-36)8-26(7-24)17-36)34-9-27(20-43-34)31-10-28(39-42-31)18-37-35-12-21-3-22(13-35)5-23(4-21)14-35/h1-2,9-11,20-26,37-38H,3-8,12-19H2
InChIKeyXRLKDOSPOBGANT-UHFFFAOYSA-N
XLogP8.90
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.89
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine
CID 70680222
(3s,5s,7s)-N-{[5-(Thiophen-2-Yl)-1,2-Oxazol-3-Yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-Aminium
CID 70680221
N-[(5-thiophen-3-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine
CID 89613145
5-[(5-Thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one
CID 127026870
3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
CID 45196458
N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]adamantan-1-amine
CID 89615656
3-[2-Methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one
CID 123190807
N-[3-[5-[3-(cyclobutylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 123231857
4-[5-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]-N-[[5-(5-methylthiophen-2-yl)thiophen-2-yl]methyl]adamantan-1-amine
CID 123405481
N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine
CID 123755472
3-[5-[5-[(1-adamantylamino)methyl]-1,3,4-thiadiazol-2-yl]thiophen-3-yl]-N-[(5-thiophen-3-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine
CID 123932590
N-[[5-[5-[[5-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-3-yl]methyl]thiophen-2-yl]thiophen-2-yl]methyl]adamantan-1-amine
CID 123965833

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine?
The IUPAC name of N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine (CID 123155435) is N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine is c1sc(-c2ccc(-c3cc(CNC45CC6CC(CC(C6)C4)C5)on3)s2)cc1-c1cc(CNC23CC4CC(CC(C4)C2)C3)no1.
What is the InChIKey of N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine?
The InChIKey is XRLKDOSPOBGANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O2S2/c1-2-33(44-32(1)30-11-29(41-40-30)19-38-36-15-24-6-25(16-36)8-26(7-24)17-36)34-9-27(20-43-34)31-10-28(39-42-31)18-37-35-12-21-3-22(13-35)5-23(4-21)14-35/h1-2,9-11,20-26,37-38H,3-8,12-19H2.
What are the key properties of N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine?
N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine has a molecular weight of 626.89 g/mol, XLogP of 8.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-[4-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine is sourced from PubChem (CID 123155435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).