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

C38H46N4OS2 — CID 134232667

IUPACN-[[5-[5-[[5-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-3-yl]methyl]thiophen-2-yl]-1H-pyrrol-2-yl]methyl]adamantan-1-amine
SMILESc1sc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1Cc1ccc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)[nH]2)s1
InChIInChI=1S/C38H46N4OS2/c1-3-33(41-30(1)20-39-37-14-23-5-24(15-37)7-25(6-23)16-37)35-4-2-32(45-35)11-29-12-36(44-22-29)34-13-31(42-43-34)21-40-38-17-26-8-27(18-38)10-28(9-26)19-38/h1-4,12-13,22-28,39-41H,5-11,14-21H2
InChIKeyMOFXEYQMMHXRRE-UHFFFAOYSA-N
MW638.95 g/mol
LogP9.17
Rot. Bonds10

About N-[[5-[5-[[5-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-3-yl]methyl]thiophen-2-yl]-1H-pyrrol-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]-1H-pyrrol-2-yl]methyl]adamantan-1-amine (PubChem CID 134232667) has the molecular formula C38H46N4OS2 and a molecular weight of 638.95 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]-1H-pyrrol-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]-1H-pyrrol-2-yl]methyl]adamantan-1-amine
PubChem CID134232667
Molecular FormulaC38H46N4OS2
Molecular Weight638.95 g/mol
Exact Mass638.31
IUPAC NameN-[[5-[5-[[5-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-3-yl]methyl]thiophen-2-yl]-1H-pyrrol-2-yl]methyl]adamantan-1-amine
SMILESc1sc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1Cc1ccc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)[nH]2)s1
InChIInChI=1S/C38H46N4OS2/c1-3-33(41-30(1)20-39-37-14-23-5-24(15-37)7-25(6-23)16-37)35-4-2-32(45-35)11-29-12-36(44-22-29)34-13-31(42-43-34)21-40-38-17-26-8-27(18-38)10-28(9-26)19-38/h1-4,12-13,22-28,39-41H,5-11,14-21H2
InChIKeyMOFXEYQMMHXRRE-UHFFFAOYSA-N
XLogP9.17
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.95
LogP ≤ 59.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[5-[5-[[5-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-3-yl]methyl]thiophen-2-yl]-1H-pyrrol-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]-1H-pyrrol-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]-1H-pyrrol-2-yl]methyl]adamantan-1-amine (CID 134232667) is N-[[5-[5-[[5-[3-[(1-adamantylamino)methyl]-1,2-oxazol-5-yl]thiophen-3-yl]methyl]thiophen-2-yl]-1H-pyrrol-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]-1H-pyrrol-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]-1H-pyrrol-2-yl]methyl]adamantan-1-amine is c1sc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1Cc1ccc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)[nH]2)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]-1H-pyrrol-2-yl]methyl]adamantan-1-amine?
The InChIKey is MOFXEYQMMHXRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4OS2/c1-3-33(41-30(1)20-39-37-14-23-5-24(15-37)7-25(6-23)16-37)35-4-2-32(45-35)11-29-12-36(44-22-29)34-13-31(42-43-34)21-40-38-17-26-8-27(18-38)10-28(9-26)19-38/h1-4,12-13,22-28,39-41H,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]-1H-pyrrol-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]-1H-pyrrol-2-yl]methyl]adamantan-1-amine has a molecular weight of 638.95 g/mol, XLogP of 9.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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]-1H-pyrrol-2-yl]methyl]adamantan-1-amine is sourced from PubChem (CID 134232667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).