(2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide

C20H16N6OS2 — CID 41168707

IUPAC(2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C20H16N6OS2/c1-11(18(27)23-19-21-13-8-4-6-10-15(13)29-19)28-20-22-17-16(24-25-20)12-7-3-5-9-14(12)26(17)2/h3-11H,1-2H3,(H,21,23,27)/t11-/m0/s1
InChIKeyFFXALOQEROLXFJ-NSHDSACASA-N
MW420.52 g/mol
LogP4.25
Rot. Bonds4

About (2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide

(2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (PubChem CID 41168707) has the molecular formula C20H16N6OS2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
PubChem CID41168707
Molecular FormulaC20H16N6OS2
Molecular Weight420.52 g/mol
Exact Mass420.08
IUPAC Name(2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C20H16N6OS2/c1-11(18(27)23-19-21-13-8-4-6-10-15(13)29-19)28-20-22-17-16(24-25-20)12-7-3-5-9-14(12)26(17)2/h3-11H,1-2H3,(H,21,23,27)/t11-/m0/s1
InChIKeyFFXALOQEROLXFJ-NSHDSACASA-N
XLogP4.25
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6403616
(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
CID 8554903
(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417261
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
ethyl 4-methyl-2-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate
CID 6410355
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2894357
N-(1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51203335
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide
CID 6411574
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23772457
N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712329
N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 55569318
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (CID 41168707) is (2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide?
The InChIKey is FFXALOQEROLXFJ-NSHDSACASA-N. The full InChI is InChI=1S/C20H16N6OS2/c1-11(18(27)23-19-21-13-8-4-6-10-15(13)29-19)28-20-22-17-16(24-25-20)12-7-3-5-9-14(12)26(17)2/h3-11H,1-2H3,(H,21,23,27)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide?
(2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide has a molecular weight of 420.52 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 41168707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).