(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

C19H26FN5O2S — CID 8905760

IUPAC(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)nnc1N1CCOCC1
InChIInChI=1S/C19H26FN5O2S/c1-4-25-18(24-8-10-27-11-9-24)21-22-19(25)28-14(2)17(26)23(3)13-15-6-5-7-16(20)12-15/h5-7,12,14H,4,8-11,13H2,1-3H3/t14-/m0/s1
InChIKeyJQWZFSDCLZFVHM-AWEZNQCLSA-N
MW407.52 g/mol
LogP2.41
Rot. Bonds7

About (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 8905760) has the molecular formula C19H26FN5O2S and a molecular weight of 407.52 g/mol. Its IUPAC name is (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID8905760
Molecular FormulaC19H26FN5O2S
Molecular Weight407.52 g/mol
Exact Mass407.18
IUPAC Name(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)nnc1N1CCOCC1
InChIInChI=1S/C19H26FN5O2S/c1-4-25-18(24-8-10-27-11-9-24)21-22-19(25)28-14(2)17(26)23(3)13-15-6-5-7-16(20)12-15/h5-7,12,14H,4,8-11,13H2,1-3H3/t14-/m0/s1
InChIKeyJQWZFSDCLZFVHM-AWEZNQCLSA-N
XLogP2.41
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (CID 8905760) is (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is CCn1c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)nnc1N1CCOCC1.
What is the InChIKey of (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is JQWZFSDCLZFVHM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26FN5O2S/c1-4-25-18(24-8-10-27-11-9-24)21-22-19(25)28-14(2)17(26)23(3)13-15-6-5-7-16(20)12-15/h5-7,12,14H,4,8-11,13H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 407.52 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 8905760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).