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

C22H23N5O2S — CID 7257496

IUPAC(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCCn1c2ccccc2c2nnc(S[C@H](C)C(=O)NCc3ccc(OC)cc3)nc21
InChIInChI=1S/C22H23N5O2S/c1-4-27-18-8-6-5-7-17(18)19-20(27)24-22(26-25-19)30-14(2)21(28)23-13-15-9-11-16(29-3)12-10-15/h5-12,14H,4,13H2,1-3H3,(H,23,28)/t14-/m1/s1
InChIKeyPWHLHIUCYLVPCP-CQSZACIVSA-N
MW421.53 g/mol
LogP3.81
Rot. Bonds7

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

(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 7257496) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID7257496
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCCn1c2ccccc2c2nnc(S[C@H](C)C(=O)NCc3ccc(OC)cc3)nc21
InChIInChI=1S/C22H23N5O2S/c1-4-27-18-8-6-5-7-17(18)19-20(27)24-22(26-25-19)30-14(2)21(28)23-13-15-9-11-16(29-3)12-10-15/h5-12,14H,4,13H2,1-3H3,(H,23,28)/t14-/m1/s1
InChIKeyPWHLHIUCYLVPCP-CQSZACIVSA-N
XLogP3.81
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7257510
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7262756
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide
CID 42737938
(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7712390
2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 46574196
(2S)-N-(3-acetylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7262698
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7712372
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 6409204
(2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide
CID 7262765
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one
CID 7262767
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 2085992
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7712338

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 7257496) is (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide is CCn1c2ccccc2c2nnc(S[C@H](C)C(=O)NCc3ccc(OC)cc3)nc21.
What is the InChIKey of (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is PWHLHIUCYLVPCP-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-4-27-18-8-6-5-7-17(18)19-20(27)24-22(26-25-19)30-14(2)21(28)23-13-15-9-11-16(29-3)12-10-15/h5-12,14H,4,13H2,1-3H3,(H,23,28)/t14-/m1/s1.
What are the key properties of (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide?
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 421.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 7257496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).