1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide

C13H19N5O4S — CID 175652203

IUPAC1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCc1cnc(C(=O)N2CCN(S(C)(=O)=O)CC(C(N)=O)C2)cn1
InChIInChI=1S/C13H19N5O4S/c1-9-5-16-11(6-15-9)13(20)17-3-4-18(23(2,21)22)8-10(7-17)12(14)19/h5-6,10H,3-4,7-8H2,1-2H3,(H2,14,19)
InChIKeyTYANDRIPLUAAMD-UHFFFAOYSA-N
MW341.39 g/mol
LogP-1.40
Rot. Bonds3

About 1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide

1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide (PubChem CID 175652203) has the molecular formula C13H19N5O4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
PubChem CID175652203
Molecular FormulaC13H19N5O4S
Molecular Weight341.39 g/mol
Exact Mass341.12
IUPAC Name1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCc1cnc(C(=O)N2CCN(S(C)(=O)=O)CC(C(N)=O)C2)cn1
InChIInChI=1S/C13H19N5O4S/c1-9-5-16-11(6-15-9)13(20)17-3-4-18(23(2,21)22)8-10(7-17)12(14)19/h5-6,10H,3-4,7-8H2,1-2H3,(H2,14,19)
InChIKeyTYANDRIPLUAAMD-UHFFFAOYSA-N
XLogP-1.40
TPSA126.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide (CID 175652203) is 1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide is Cc1cnc(C(=O)N2CCN(S(C)(=O)=O)CC(C(N)=O)C2)cn1.
What is the InChIKey of 1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The InChIKey is TYANDRIPLUAAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4S/c1-9-5-16-11(6-15-9)13(20)17-3-4-18(23(2,21)22)8-10(7-17)12(14)19/h5-6,10H,3-4,7-8H2,1-2H3,(H2,14,19).
What are the key properties of 1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide has a molecular weight of 341.39 g/mol, XLogP of -1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 175652203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).