(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide

C22H18N6OS2 — CID 6403704

IUPAC(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
SMILESCC[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H18N6OS2/c1-2-17(20(29)26-21-24-16(12-30-21)13-8-4-3-5-9-13)31-22-25-19-18(27-28-22)14-10-6-7-11-15(14)23-19/h3-12,17H,2H2,1H3,(H,23,25,28)(H,24,26,29)/t17-/m1/s1
InChIKeyXIDGSWDMWQEEHQ-QGZVFWFLSA-N
MW446.56 g/mol
LogP5.14
Rot. Bonds6

About (2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide

(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide (PubChem CID 6403704) has the molecular formula C22H18N6OS2 and a molecular weight of 446.56 g/mol. Its IUPAC name is (2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide.

Molecular Properties

Compound Name(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
PubChem CID6403704
Molecular FormulaC22H18N6OS2
Molecular Weight446.56 g/mol
Exact Mass446.10
IUPAC Name(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
SMILESCC[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H18N6OS2/c1-2-17(20(29)26-21-24-16(12-30-21)13-8-4-3-5-9-13)31-22-25-19-18(27-28-22)14-10-6-7-11-15(14)23-19/h3-12,17H,2H2,1H3,(H,23,25,28)(H,24,26,29)/t17-/m1/s1
InChIKeyXIDGSWDMWQEEHQ-QGZVFWFLSA-N
XLogP5.14
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 70963941
(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 51389170
N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23973150
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23858565
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23914760
N-pyridin-2-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23914439
N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23743121
2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide
CID 23942416
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 135422813
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23973151
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide;hydrochloride
CID 163326048
2-amino-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 139386677

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The IUPAC name of (2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide (CID 6403704) is (2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide.
What is the SMILES notation for (2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The canonical SMILES for (2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide is CC[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The InChIKey is XIDGSWDMWQEEHQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18N6OS2/c1-2-17(20(29)26-21-24-16(12-30-21)13-8-4-3-5-9-13)31-22-25-19-18(27-28-22)14-10-6-7-11-15(14)23-19/h3-12,17H,2H2,1H3,(H,23,25,28)(H,24,26,29)/t17-/m1/s1.
What are the key properties of (2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide has a molecular weight of 446.56 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide is sourced from PubChem (CID 6403704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).