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

C12H16ClN5O — CID 872072

IUPAC(5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nn[nH]n1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C12H16ClN5O/c13-12-4-7-1-8(5-12)3-11(2-7,6-12)9(19)14-10-15-17-18-16-10/h7-8H,1-6H2,(H2,14,15,16,17,18,19)/t7-,8+,11?,12?
InChIKeyNFTDHZHHFJZXBA-FIESBSMHSA-N
MW281.75 g/mol
LogP1.72
Rot. Bonds2

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

(5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide (PubChem CID 872072) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide
PubChem CID872072
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name(5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nn[nH]n1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C12H16ClN5O/c13-12-4-7-1-8(5-12)3-11(2-7,6-12)9(19)14-10-15-17-18-16-10/h7-8H,1-6H2,(H2,14,15,16,17,18,19)/t7-,8+,11?,12?
InChIKeyNFTDHZHHFJZXBA-FIESBSMHSA-N
XLogP1.72
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide
CID 2851017
(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 2374890
(5R,7R)-3-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 98317690
(5R,7R)-3-chloro-N-(1-methylpyrazol-3-yl)adamantane-1-carboxamide
CID 98159930
(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
CID 98368951
(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide
CID 7729200
(1R)-2,2-dibromo-1-methyl-N-(2H-tetrazol-5-yl)cyclopropane-1-carboxamide
CID 7028492
3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide
CID 8759479
(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268
(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
CID 7733056
(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide
CID 98349263

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide (CID 872072) is (5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide is O=C(Nc1nn[nH]n1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide?
The InChIKey is NFTDHZHHFJZXBA-FIESBSMHSA-N. The full InChI is InChI=1S/C12H16ClN5O/c13-12-4-7-1-8(5-12)3-11(2-7,6-12)9(19)14-10-15-17-18-16-10/h7-8H,1-6H2,(H2,14,15,16,17,18,19)/t7-,8+,11?,12?.
What are the key properties of (5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide has a molecular weight of 281.75 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide is sourced from PubChem (CID 872072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).