(2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C22H34N4OS — CID 7817516

IUPAC(2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nnc(S[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)n1C1CCCCC1
InChIInChI=1S/C22H34N4OS/c1-14(28-21-25-24-15(2)26(21)19-6-4-3-5-7-19)20(27)23-22-11-16-8-17(12-22)10-18(9-16)13-22/h14,16-19H,3-13H2,1-2H3,(H,23,27)/t14-,16?,17?,18?,22?/m1/s1
InChIKeyBELCBUQKIOPFAU-YMXMSLLWSA-N
MW402.61 g/mol
LogP4.66
Rot. Bonds5

About (2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7817516) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is (2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7817516
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC Name(2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nnc(S[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)n1C1CCCCC1
InChIInChI=1S/C22H34N4OS/c1-14(28-21-25-24-15(2)26(21)19-6-4-3-5-7-19)20(27)23-22-11-16-8-17(12-22)10-18(9-16)13-22/h14,16-19H,3-13H2,1-2H3,(H,23,27)/t14-,16?,17?,18?,22?/m1/s1
InChIKeyBELCBUQKIOPFAU-YMXMSLLWSA-N
XLogP4.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-N-(cyclohexylcarbamoyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723378
(2R)-N-carbamoyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9377742
(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 39967243
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 40938120
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46622299
N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42981296
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 9377886
N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 55311486
(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 7416842
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 16516688
N-[4-[(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 9457484
N-(1-adamantyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 51141774

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7817516) is (2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1nnc(S[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)n1C1CCCCC1.
What is the InChIKey of (2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is BELCBUQKIOPFAU-YMXMSLLWSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-14(28-21-25-24-15(2)26(21)19-6-4-3-5-7-19)20(27)23-22-11-16-8-17(12-22)10-18(9-16)13-22/h14,16-19H,3-13H2,1-2H3,(H,23,27)/t14-,16?,17?,18?,22?/m1/s1.
What are the key properties of (2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 402.61 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-adamantyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7817516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).