N-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide

C18H22N4OS — CID 122275700

IUPACN-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccsc2)nn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N4OS/c23-17(18-6-12-3-13(7-18)5-14(4-12)8-18)19-9-15-10-22(21-20-15)16-1-2-24-11-16/h1-2,10-14H,3-9H2,(H,19,23)
InChIKeyMSGYFQGJQUCZSE-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.16
Rot. Bonds4

About N-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide

N-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide (PubChem CID 122275700) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is N-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide
PubChem CID122275700
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC NameN-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccsc2)nn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N4OS/c23-17(18-6-12-3-13(7-18)5-14(4-12)8-18)19-9-15-10-22(21-20-15)16-1-2-24-11-16/h1-2,10-14H,3-9H2,(H,19,23)
InChIKeyMSGYFQGJQUCZSE-UHFFFAOYSA-N
XLogP3.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of N-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide (CID 122275700) is N-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide is O=C(NCc1cn(-c2ccsc2)nn1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide?
The InChIKey is MSGYFQGJQUCZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c23-17(18-6-12-3-13(7-18)5-14(4-12)8-18)19-9-15-10-22(21-20-15)16-1-2-24-11-16/h1-2,10-14H,3-9H2,(H,19,23).
What are the key properties of N-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide?
N-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide has a molecular weight of 342.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-thiophen-3-yltriazol-4-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 122275700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).