methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate

C15H21N3O2S — CID 136571900

IUPACmethyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(NCc4cnsn4)(C3)C1)C2
InChIInChI=1S/C15H21N3O2S/c1-20-13(19)14-3-10-2-11(4-14)6-15(5-10,9-14)16-7-12-8-17-21-18-12/h8,10-11,16H,2-7,9H2,1H3
InChIKeyLFAYDRSCVWBPIL-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.14
Rot. Bonds4

About methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate

methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate (PubChem CID 136571900) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate
PubChem CID136571900
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Namemethyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(NCc4cnsn4)(C3)C1)C2
InChIInChI=1S/C15H21N3O2S/c1-20-13(19)14-3-10-2-11(4-14)6-15(5-10,9-14)16-7-12-8-17-21-18-12/h8,10-11,16H,2-7,9H2,1H3
InChIKeyLFAYDRSCVWBPIL-UHFFFAOYSA-N
XLogP2.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate
CID 98207621
methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate
CID 12021547
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate
CID 164589724
methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate
CID 98207637
methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate
CID 98207612
methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate
CID 101117887
(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
CID 98422119
N-[(6-methoxy-3-pyridinyl)methyl]adamantan-1-amine
CID 114936254

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate?
The IUPAC name of methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate (CID 136571900) is methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate?
The canonical SMILES for methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate is COC(=O)C12CC3CC(CC(NCc4cnsn4)(C3)C1)C2.
What is the InChIKey of methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate?
The InChIKey is LFAYDRSCVWBPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-20-13(19)14-3-10-2-11(4-14)6-15(5-10,9-14)16-7-12-8-17-21-18-12/h8,10-11,16H,2-7,9H2,1H3.
What are the key properties of methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate?
methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate has a molecular weight of 307.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate is sourced from PubChem (CID 136571900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).