(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide

C20H22ClN3OS — CID 7729200

IUPAC(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H22ClN3OS/c21-20-10-14-6-15(11-20)9-19(8-14,12-20)17(25)22-18-24-23-16(26-18)7-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,22,24,25)/t14-,15+,19?,20?
InChIKeyNYHIQXMONRIITM-JNKARSBBSA-N
MW387.94 g/mol
LogP4.65
Rot. Bonds4

About (5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide

(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide (PubChem CID 7729200) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is (5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide
PubChem CID7729200
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H22ClN3OS/c21-20-10-14-6-15(11-20)9-19(8-14,12-20)17(25)22-18-24-23-16(26-18)7-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,22,24,25)/t14-,15+,19?,20?
InChIKeyNYHIQXMONRIITM-JNKARSBBSA-N
XLogP4.65
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 40820882
(5R,7R)-3-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 98317690
(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 2374890
N-(5-benzyl-1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 118726195
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
(5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 7718666
(5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 7924337
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
(5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide
CID 7927093
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyloxane-4-carboxamide
CID 56829316
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 82176478
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 108744312

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide (CID 7729200) is (5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide is O=C(Nc1nnc(Cc2ccccc2)s1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide?
The InChIKey is NYHIQXMONRIITM-JNKARSBBSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c21-20-10-14-6-15(11-20)9-19(8-14,12-20)17(25)22-18-24-23-16(26-18)7-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,22,24,25)/t14-,15+,19?,20?.
What are the key properties of (5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide?
(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide has a molecular weight of 387.94 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide is sourced from PubChem (CID 7729200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).