2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C19H33N5O2S — CID 4877129

IUPAC2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCCC(c1nnc(SCC(=O)N2CCOCC2)n1C1CCCCC1)N(C)C
InChIInChI=1S/C19H33N5O2S/c1-4-16(22(2)3)18-20-21-19(24(18)15-8-6-5-7-9-15)27-14-17(25)23-10-12-26-13-11-23/h15-16H,4-14H2,1-3H3
InChIKeyRSGZFHMMRDWYCK-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.75
Rot. Bonds7

About 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 4877129) has the molecular formula C19H33N5O2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID4877129
Molecular FormulaC19H33N5O2S
Molecular Weight395.57 g/mol
Exact Mass395.24
IUPAC Name2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCCC(c1nnc(SCC(=O)N2CCOCC2)n1C1CCCCC1)N(C)C
InChIInChI=1S/C19H33N5O2S/c1-4-16(22(2)3)18-20-21-19(24(18)15-8-6-5-7-9-15)27-14-17(25)23-10-12-26-13-11-23/h15-16H,4-14H2,1-3H3
InChIKeyRSGZFHMMRDWYCK-UHFFFAOYSA-N
XLogP2.75
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 4877129) is 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is CCC(c1nnc(SCC(=O)N2CCOCC2)n1C1CCCCC1)N(C)C.
What is the InChIKey of 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is RSGZFHMMRDWYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S/c1-4-16(22(2)3)18-20-21-19(24(18)15-8-6-5-7-9-15)27-14-17(25)23-10-12-26-13-11-23/h15-16H,4-14H2,1-3H3.
What are the key properties of 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 395.57 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 4877129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).