(2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

C22H29N5OS — CID 8916727

IUPAC(2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(C)c1-n1nnnc1S[C@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N5OS/c1-13-5-4-6-14(2)19(13)27-21(24-25-26-27)29-15(3)20(28)23-22-10-16-7-17(11-22)9-18(8-16)12-22/h4-6,15-18H,7-12H2,1-3H3,(H,23,28)/t15-,16?,17?,18?,22?/m1/s1
InChIKeyGHZGDKBAAIZFTN-NOCBQHASSA-N
MW411.58 g/mol
LogP3.84
Rot. Bonds5

About (2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 8916727) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is (2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID8916727
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name(2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(C)c1-n1nnnc1S[C@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N5OS/c1-13-5-4-6-14(2)19(13)27-21(24-25-26-27)29-15(3)20(28)23-22-10-16-7-17(11-22)9-18(8-16)12-22/h4-6,15-18H,7-12H2,1-3H3,(H,23,28)/t15-,16?,17?,18?,22?/m1/s1
InChIKeyGHZGDKBAAIZFTN-NOCBQHASSA-N
XLogP3.84
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7532959
(2S)-N-(cyclohexylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40729706
(2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7660981
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7660959
1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 75853131
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
CID 51210202
(2R)-N-(1-adamantyl)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7989746
(2S)-N-(1-adamantyl)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7989745
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9306752
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 11911455
N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7661042
(2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9306742

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 8916727) is (2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1cccc(C)c1-n1nnnc1S[C@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is GHZGDKBAAIZFTN-NOCBQHASSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-13-5-4-6-14(2)19(13)27-21(24-25-26-27)29-15(3)20(28)23-22-10-16-7-17(11-22)9-18(8-16)12-22/h4-6,15-18H,7-12H2,1-3H3,(H,23,28)/t15-,16?,17?,18?,22?/m1/s1.
What are the key properties of (2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 411.58 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 8916727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).