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

C13H16ClN3OS — CID 2374890

IUPAC(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nncs1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C13H16ClN3OS/c14-13-4-8-1-9(5-13)3-12(2-8,6-13)10(18)16-11-17-15-7-19-11/h7-9H,1-6H2,(H,16,17,18)/t8-,9+,12?,13?
InChIKeyRGFIPSQBZMUEAP-RFZWMSCOSA-N
MW297.81 g/mol
LogP3.05
Rot. Bonds2

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

(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide (PubChem CID 2374890) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
PubChem CID2374890
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nncs1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C13H16ClN3OS/c14-13-4-8-1-9(5-13)3-12(2-8,6-13)10(18)16-11-17-15-7-19-11/h7-9H,1-6H2,(H,16,17,18)/t8-,9+,12?,13?
InChIKeyRGFIPSQBZMUEAP-RFZWMSCOSA-N
XLogP3.05
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.05
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

(5R,7R)-3-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 98317690
(5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 7948017
(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide
CID 7729200
(5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide
CID 872072
ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 3261049
(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 98277662
(5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 7924337
(5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 98280516
(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide
CID 8759479
(5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide
CID 23375813
(5R,7R)-3-chloro-N-(1-methylpyrazol-3-yl)adamantane-1-carboxamide
CID 98159930
(5S,7R)-3-chloro-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957211

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide (CID 2374890) is (5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide is O=C(Nc1nncs1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide?
The InChIKey is RGFIPSQBZMUEAP-RFZWMSCOSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c14-13-4-8-1-9(5-13)3-12(2-8,6-13)10(18)16-11-17-15-7-19-11/h7-9H,1-6H2,(H,16,17,18)/t8-,9+,12?,13?.
What are the key properties of (5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide has a molecular weight of 297.81 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 2374890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).