2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide

C21H29N5O3 — CID 157018112

IUPAC2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide
SMILESCCCCn1nc(CC(N)=O)nc1[C@H]1OCC(=O)N(C(C)C)C1c1ccccc1
InChIInChI=1S/C21H29N5O3/c1-4-5-11-25-21(23-17(24-25)12-16(22)27)20-19(15-9-7-6-8-10-15)26(14(2)3)18(28)13-29-20/h6-10,14,19-20H,4-5,11-13H2,1-3H3,(H2,22,27)/t19?,20-/m0/s1
InChIKeyKDWORJRRSDNXGD-ANYOKISRSA-N
MW399.50 g/mol
LogP2.16
Rot. Bonds8

About 2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide

2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 157018112) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide
PubChem CID157018112
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide
SMILESCCCCn1nc(CC(N)=O)nc1[C@H]1OCC(=O)N(C(C)C)C1c1ccccc1
InChIInChI=1S/C21H29N5O3/c1-4-5-11-25-21(23-17(24-25)12-16(22)27)20-19(15-9-7-6-8-10-15)26(14(2)3)18(28)13-29-20/h6-10,14,19-20H,4-5,11-13H2,1-3H3,(H2,22,27)/t19?,20-/m0/s1
InChIKeyKDWORJRRSDNXGD-ANYOKISRSA-N
XLogP2.16
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide (CID 157018112) is 2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide is CCCCn1nc(CC(N)=O)nc1[C@H]1OCC(=O)N(C(C)C)C1c1ccccc1.
What is the InChIKey of 2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is KDWORJRRSDNXGD-ANYOKISRSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-4-5-11-25-21(23-17(24-25)12-16(22)27)20-19(15-9-7-6-8-10-15)26(14(2)3)18(28)13-29-20/h6-10,14,19-20H,4-5,11-13H2,1-3H3,(H2,22,27)/t19?,20-/m0/s1.
What are the key properties of 2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide?
2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-5-[(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholin-2-yl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 157018112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).