methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate

C19H24N4O3S2 — CID 9474936

IUPACmethyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CSc2nc(C(C)C)n(-c3ccccc3)n2)CCS1
InChIInChI=1S/C19H24N4O3S2/c1-13(2)17-20-19(21-23(17)14-7-5-4-6-8-14)28-12-16(24)22-9-10-27-15(11-22)18(25)26-3/h4-8,13,15H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyDQADMYUDKLGWEJ-HNNXBMFYSA-N
MW420.56 g/mol
LogP2.60
Rot. Bonds6

About methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate (PubChem CID 9474936) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate
PubChem CID9474936
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Namemethyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CSc2nc(C(C)C)n(-c3ccccc3)n2)CCS1
InChIInChI=1S/C19H24N4O3S2/c1-13(2)17-20-19(21-23(17)14-7-5-4-6-8-14)28-12-16(24)22-9-10-27-15(11-22)18(25)26-3/h4-8,13,15H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyDQADMYUDKLGWEJ-HNNXBMFYSA-N
XLogP2.60
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate (CID 9474936) is methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)CSc2nc(C(C)C)n(-c3ccccc3)n2)CCS1.
What is the InChIKey of methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate?
The InChIKey is DQADMYUDKLGWEJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-13(2)17-20-19(21-23(17)14-7-5-4-6-8-14)28-12-16(24)22-9-10-27-15(11-22)18(25)26-3/h4-8,13,15H,9-12H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate has a molecular weight of 420.56 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9474936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).