N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine

C20H27N3S2 — CID 71610434

IUPACN,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine
SMILESCc1ncc(CN(Cc2cnc(C)s2)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C20H27N3S2/c1-13-21-9-18(24-13)11-23(12-19-10-22-14(2)25-19)20-6-15-3-16(7-20)5-17(4-15)8-20/h9-10,15-17H,3-8,11-12H2,1-2H3
InChIKeyXONXIPJGUDHIJM-UHFFFAOYSA-N
MW373.59 g/mol
LogP5.19
Rot. Bonds5

About N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine

N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine (PubChem CID 71610434) has the molecular formula C20H27N3S2 and a molecular weight of 373.59 g/mol. Its IUPAC name is N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine.

Molecular Properties

Compound NameN,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine
PubChem CID71610434
Molecular FormulaC20H27N3S2
Molecular Weight373.59 g/mol
Exact Mass373.16
IUPAC NameN,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine
SMILESCc1ncc(CN(Cc2cnc(C)s2)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C20H27N3S2/c1-13-21-9-18(24-13)11-23(12-19-10-22-14(2)25-19)20-6-15-3-16(7-20)5-17(4-15)8-20/h9-10,15-17H,3-8,11-12H2,1-2H3
InChIKeyXONXIPJGUDHIJM-UHFFFAOYSA-N
XLogP5.19
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.59
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine?
The IUPAC name of N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine (CID 71610434) is N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine.
What is the SMILES notation for N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine?
The canonical SMILES for N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine is Cc1ncc(CN(Cc2cnc(C)s2)C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine?
The InChIKey is XONXIPJGUDHIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S2/c1-13-21-9-18(24-13)11-23(12-19-10-22-14(2)25-19)20-6-15-3-16(7-20)5-17(4-15)8-20/h9-10,15-17H,3-8,11-12H2,1-2H3.
What are the key properties of N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine?
N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine has a molecular weight of 373.59 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2-methyl-1,3-thiazol-5-yl)methyl]adamantan-1-amine is sourced from PubChem (CID 71610434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).