(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

C20H22N6O2S — CID 6401824

IUPAC(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
SMILESCCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3cc(C)on3)nc21
InChIInChI=1S/C20H22N6O2S/c1-4-10-26-14-9-7-6-8-13(14)17-18(26)22-20(24-23-17)29-15(5-2)19(27)21-16-11-12(3)28-25-16/h6-9,11,15H,4-5,10H2,1-3H3,(H,21,25,27)/t15-/m1/s1
InChIKeyHBHJIIBJGNCVLM-OAHLLOKOSA-N
MW410.50 g/mol
LogP4.20
Rot. Bonds7

About (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (PubChem CID 6401824) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound Name(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
PubChem CID6401824
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
SMILESCCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3cc(C)on3)nc21
InChIInChI=1S/C20H22N6O2S/c1-4-10-26-14-9-7-6-8-13(14)17-18(26)22-20(24-23-17)29-15(5-2)19(27)21-16-11-12(3)28-25-16/h6-9,11,15H,4-5,10H2,1-3H3,(H,21,25,27)/t15-/m1/s1
InChIKeyHBHJIIBJGNCVLM-OAHLLOKOSA-N
XLogP4.20
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The IUPAC name of (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (CID 6401824) is (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The canonical SMILES for (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3cc(C)on3)nc21.
What is the InChIKey of (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The InChIKey is HBHJIIBJGNCVLM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-4-10-26-14-9-7-6-8-13(14)17-18(26)22-20(24-23-17)29-15(5-2)19(27)21-16-11-12(3)28-25-16/h6-9,11,15H,4-5,10H2,1-3H3,(H,21,25,27)/t15-/m1/s1.
What are the key properties of (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide has a molecular weight of 410.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 6401824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).