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

C38H45N3OS3 — CID 123405481

IUPAC4-[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
SMILESCc1ccc(-c2ccc(CNC34CC5CC(C3)C(c3ccc(-c6cc(CNC78CC9CC(CC(C9)C7)C8)no6)s3)C(C5)C4)s2)s1
InChIInChI=1S/C38H45N3OS3/c1-22-2-4-33(43-22)34-5-3-30(44-34)21-40-38-17-26-11-27(18-38)36(28(12-26)19-38)35-7-6-32(45-35)31-13-29(41-42-31)20-39-37-14-23-8-24(15-37)10-25(9-23)16-37/h2-7,13,23-28,36,39-40H,8-12,14-21H2,1H3
InChIKeyGIWNHJCGCQHWRQ-UHFFFAOYSA-N
MW656.00 g/mol
LogP10.01
Rot. Bonds9

About 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

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 (PubChem CID 123405481) has the molecular formula C38H45N3OS3 and a molecular weight of 656.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123405481
Molecular FormulaC38H45N3OS3
Molecular Weight656.00 g/mol
Exact Mass655.27
IUPAC Name4-[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
SMILESCc1ccc(-c2ccc(CNC34CC5CC(C3)C(c3ccc(-c6cc(CNC78CC9CC(CC(C9)C7)C8)no6)s3)C(C5)C4)s2)s1
InChIInChI=1S/C38H45N3OS3/c1-22-2-4-33(43-22)34-5-3-30(44-34)21-40-38-17-26-11-27(18-38)36(28(12-26)19-38)35-7-6-32(45-35)31-13-29(41-42-31)20-39-37-14-23-8-24(15-37)10-25(9-23)16-37/h2-7,13,23-28,36,39-40H,8-12,14-21H2,1H3
InChIKeyGIWNHJCGCQHWRQ-UHFFFAOYSA-N
XLogP10.01
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.00
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ccc(CNC34CC5CC(C3)C(c3ccc(-c6cc(CNC78CC9CC(CC(C9)C7)C8)no6)s3)C(C5)C4)s2)s1.
What is the InChIKey of 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?
The InChIKey is GIWNHJCGCQHWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3OS3/c1-22-2-4-33(43-22)34-5-3-30(44-34)21-40-38-17-26-11-27(18-38)36(28(12-26)19-38)35-7-6-32(45-35)31-13-29(41-42-31)20-39-37-14-23-8-24(15-37)10-25(9-23)16-37/h2-7,13,23-28,36,39-40H,8-12,14-21H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 656.00 g/mol, XLogP of 10.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123405481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).