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

C38H45N3OS3 — CID 123965833

IUPACN-[[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
SMILESc1sc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1Cc1ccc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)s2)s1
InChIInChI=1S/C38H45N3OS3/c1-3-34(35-4-2-32(45-35)21-40-38-17-26-8-27(18-38)10-28(9-26)19-38)44-31(1)11-29-12-36(43-22-29)33-13-30(41-42-33)20-39-37-14-23-5-24(15-37)7-25(6-23)16-37/h1-4,12-13,22-28,39-40H,5-11,14-21H2
InChIKeyIGLPBWQQILWKRK-UHFFFAOYSA-N
MW656.00 g/mol
LogP9.90
Rot. Bonds10

About 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

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 (PubChem CID 123965833) has the molecular formula C38H45N3OS3 and a molecular weight of 656.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID123965833
Molecular FormulaC38H45N3OS3
Molecular Weight656.00 g/mol
Exact Mass655.27
IUPAC NameN-[[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
SMILESc1sc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1Cc1ccc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)s2)s1
InChIInChI=1S/C38H45N3OS3/c1-3-34(35-4-2-32(45-35)21-40-38-17-26-8-27(18-38)10-28(9-26)19-38)44-31(1)11-29-12-36(43-22-29)33-13-30(41-42-33)20-39-37-14-23-5-24(15-37)7-25(6-23)16-37/h1-4,12-13,22-28,39-40H,5-11,14-21H2
InChIKeyIGLPBWQQILWKRK-UHFFFAOYSA-N
XLogP9.90
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.00
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1sc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1Cc1ccc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)s2)s1.
What is the InChIKey of 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?
The InChIKey is IGLPBWQQILWKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3OS3/c1-3-34(35-4-2-32(45-35)21-40-38-17-26-8-27(18-38)10-28(9-26)19-38)44-31(1)11-29-12-36(43-22-29)33-13-30(41-42-33)20-39-37-14-23-5-24(15-37)7-25(6-23)16-37/h1-4,12-13,22-28,39-40H,5-11,14-21H2.
What are the key properties of 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?
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 has a molecular weight of 656.00 g/mol, XLogP of 9.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123965833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).