(5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide

C15H20BrN3OS — CID 7718666

IUPAC(5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
SMILESCCc1nnc(NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)s1
InChIInChI=1S/C15H20BrN3OS/c1-2-11-18-19-13(21-11)17-12(20)14-4-9-3-10(5-14)7-15(16,6-9)8-14/h9-10H,2-8H2,1H3,(H,17,19,20)/t9-,10+,14?,15?
InChIKeyLOSXSMIHZKKKIQ-SEGBCRLWSA-N
MW370.32 g/mol
LogP3.77
Rot. Bonds3

About (5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide

(5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide (PubChem CID 7718666) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
PubChem CID7718666
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC Name(5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
SMILESCCc1nnc(NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)s1
InChIInChI=1S/C15H20BrN3OS/c1-2-11-18-19-13(21-11)17-12(20)14-4-9-3-10(5-14)7-15(16,6-9)8-14/h9-10H,2-8H2,1H3,(H,17,19,20)/t9-,10+,14?,15?
InChIKeyLOSXSMIHZKKKIQ-SEGBCRLWSA-N
XLogP3.77
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide
CID 17144240
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]adamantane-1-carboxamide
CID 9398182
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 82176478
3-acetamido-N-(5-pentyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 24683823
(5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 30803688
(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide
CID 7729200
(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide
CID 7732542
3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide
CID 102603733
(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
CID 98385845
(5R,7R)-3-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 98317690
3-bromo-N',N'-dimethyladamantane-1-carbohydrazide
CID 5120362
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide (CID 7718666) is (5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide is CCc1nnc(NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)s1.
What is the InChIKey of (5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide?
The InChIKey is LOSXSMIHZKKKIQ-SEGBCRLWSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c1-2-11-18-19-13(21-11)17-12(20)14-4-9-3-10(5-14)7-15(16,6-9)8-14/h9-10H,2-8H2,1H3,(H,17,19,20)/t9-,10+,14?,15?.
What are the key properties of (5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide?
(5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide has a molecular weight of 370.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 7718666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).