(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C21H31N5O2S — CID 8838428

IUPAC(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)nnc1N1CCOCC1
InChIInChI=1S/C21H31N5O2S/c1-6-26-20(25-10-12-28-13-11-25)23-24-21(26)29-16(5)19(27)22-18-15(4)8-7-9-17(18)14(2)3/h7-9,14,16H,6,10-13H2,1-5H3,(H,22,27)/t16-/m1/s1
InChIKeyRXYCWCQARBTUTD-MRXNPFEDSA-N
MW417.58 g/mol
LogP3.69
Rot. Bonds7

About (2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide

(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 8838428) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is (2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID8838428
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)nnc1N1CCOCC1
InChIInChI=1S/C21H31N5O2S/c1-6-26-20(25-10-12-28-13-11-25)23-24-21(26)29-16(5)19(27)22-18-15(4)8-7-9-17(18)14(2)3/h7-9,14,16H,6,10-13H2,1-5H3,(H,22,27)/t16-/m1/s1
InChIKeyRXYCWCQARBTUTD-MRXNPFEDSA-N
XLogP3.69
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8946089
N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84894913
(2R)-N-(4-cyanophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8838432
(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 8992355
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9378626
(2R)-N-(4-ethoxyphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8992237
4-[[(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 8838425
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8838463
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 74637383
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17418205
(2S)-N-cyclopropyl-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378598
(2S)-N-(2,5-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8999876

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of (2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 8838428) is (2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is CCn1c(S[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)nnc1N1CCOCC1.
What is the InChIKey of (2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is RXYCWCQARBTUTD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-6-26-20(25-10-12-28-13-11-25)23-24-21(26)29-16(5)19(27)22-18-15(4)8-7-9-17(18)14(2)3/h7-9,14,16H,6,10-13H2,1-5H3,(H,22,27)/t16-/m1/s1.
What are the key properties of (2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 417.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 8838428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).