(2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide

C17H20N6O2S — CID 7262765

IUPAC(2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide
SMILESCCn1c2ccccc2c2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)nc21
InChIInChI=1S/C17H20N6O2S/c1-4-23-11-8-6-5-7-10(11)12-14(23)19-17(22-21-12)26-13(9(2)3)15(24)20-16(18)25/h5-9,13H,4H2,1-3H3,(H3,18,20,24,25)/t13-/m0/s1
InChIKeyKRBTYYKVWXPWBT-ZDUSSCGKSA-N
MW372.45 g/mol
LogP2.31
Rot. Bonds5

About (2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide

(2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide (PubChem CID 7262765) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide
PubChem CID7262765
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name(2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide
SMILESCCn1c2ccccc2c2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)nc21
InChIInChI=1S/C17H20N6O2S/c1-4-23-11-8-6-5-7-10(11)12-14(23)19-17(22-21-12)26-13(9(2)3)15(24)20-16(18)25/h5-9,13H,4H2,1-3H3,(H3,18,20,24,25)/t13-/m0/s1
InChIKeyKRBTYYKVWXPWBT-ZDUSSCGKSA-N
XLogP2.31
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide with MolForge

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Related Compounds

(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7262756
(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)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7712372
(2S)-N-(3-acetylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7262698
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7712339
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7257510
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 6402913
ethyl N-[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]carbamate
CID 6409242
N-[(1R)-1-cyclopropylethyl]-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 40668033
(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
N-(2-ethylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 7262813

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide (CID 7262765) is (2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide is CCn1c2ccccc2c2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)nc21.
What is the InChIKey of (2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide?
The InChIKey is KRBTYYKVWXPWBT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-4-23-11-8-6-5-7-10(11)12-14(23)19-17(22-21-12)26-13(9(2)3)15(24)20-16(18)25/h5-9,13H,4H2,1-3H3,(H3,18,20,24,25)/t13-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide?
(2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide has a molecular weight of 372.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide is sourced from PubChem (CID 7262765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).