2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide

C18H23N5O3S — CID 95710601

IUPAC2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide
SMILESCSc1ccc(C(=O)N2CCOC[C@H]2CC(=O)NCCn2cnnc2)cc1
InChIInChI=1S/C18H23N5O3S/c1-27-16-4-2-14(3-5-16)18(25)23-8-9-26-11-15(23)10-17(24)19-6-7-22-12-20-21-13-22/h2-5,12-13,15H,6-11H2,1H3,(H,19,24)/t15-/m1/s1
InChIKeyZVUKZXHIFIXNLX-OAHLLOKOSA-N
MW389.48 g/mol
LogP1.05
Rot. Bonds7

About 2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide

2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide (PubChem CID 95710601) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide
PubChem CID95710601
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide
SMILESCSc1ccc(C(=O)N2CCOC[C@H]2CC(=O)NCCn2cnnc2)cc1
InChIInChI=1S/C18H23N5O3S/c1-27-16-4-2-14(3-5-16)18(25)23-8-9-26-11-15(23)10-17(24)19-6-7-22-12-20-21-13-22/h2-5,12-13,15H,6-11H2,1H3,(H,19,24)/t15-/m1/s1
InChIKeyZVUKZXHIFIXNLX-OAHLLOKOSA-N
XLogP1.05
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide (CID 95710601) is 2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide is CSc1ccc(C(=O)N2CCOC[C@H]2CC(=O)NCCn2cnnc2)cc1.
What is the InChIKey of 2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide?
The InChIKey is ZVUKZXHIFIXNLX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-27-16-4-2-14(3-5-16)18(25)23-8-9-26-11-15(23)10-17(24)19-6-7-22-12-20-21-13-22/h2-5,12-13,15H,6-11H2,1H3,(H,19,24)/t15-/m1/s1.
What are the key properties of 2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide?
2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide has a molecular weight of 389.48 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(4-methylsulfanylbenzoyl)morpholin-3-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 95710601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).