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

C16H18N6O2S — CID 7262756

IUPAC(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCCn1c2ccccc2c2nnc(S[C@H](C)C(=O)NC(=O)NC)nc21
InChIInChI=1S/C16H18N6O2S/c1-4-22-11-8-6-5-7-10(11)12-13(22)18-16(21-20-12)25-9(2)14(23)19-15(24)17-3/h5-9H,4H2,1-3H3,(H2,17,19,23,24)/t9-/m1/s1
InChIKeyWZNOICVHOZWWRE-SECBINFHSA-N
MW358.43 g/mol
LogP1.94
Rot. Bonds4

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

(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 7262756) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID7262756
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCCn1c2ccccc2c2nnc(S[C@H](C)C(=O)NC(=O)NC)nc21
InChIInChI=1S/C16H18N6O2S/c1-4-22-11-8-6-5-7-10(11)12-13(22)18-16(21-20-12)25-9(2)14(23)19-15(24)17-3/h5-9H,4H2,1-3H3,(H2,17,19,23,24)/t9-/m1/s1
InChIKeyWZNOICVHOZWWRE-SECBINFHSA-N
XLogP1.94
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 6409239
(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7712390
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7257496
(2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide
CID 7262765
(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
(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]-1-(1H-indol-3-yl)propan-1-one
CID 7712338
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide
CID 42737938
(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
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 6402913
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 6406931

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-(methylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide (CID 7262756) is (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide is CCn1c2ccccc2c2nnc(S[C@H](C)C(=O)NC(=O)NC)nc21.
What is the InChIKey of (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is WZNOICVHOZWWRE-SECBINFHSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-4-22-11-8-6-5-7-10(11)12-13(22)18-16(21-20-12)25-9(2)14(23)19-15(24)17-3/h5-9H,4H2,1-3H3,(H2,17,19,23,24)/t9-/m1/s1.
What are the key properties of (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 358.43 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 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-(methylcarbamoyl)propanamide is sourced from PubChem (CID 7262756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).