(6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide

C13H19N3O4S2 — CID 125027018

IUPAC(6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCc1ccsc1C(=O)N1CCN(S(C)(=O)=O)C[C@H](C(N)=O)C1
InChIInChI=1S/C13H19N3O4S2/c1-9-3-6-21-11(9)13(18)15-4-5-16(22(2,19)20)8-10(7-15)12(14)17/h3,6,10H,4-5,7-8H2,1-2H3,(H2,14,17)/t10-/m1/s1
InChIKeyZXXSWLMHTIBYOL-SNVBAGLBSA-N
MW345.45 g/mol
LogP-0.12
Rot. Bonds3

About (6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide

(6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide (PubChem CID 125027018) has the molecular formula C13H19N3O4S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide
PubChem CID125027018
Molecular FormulaC13H19N3O4S2
Molecular Weight345.45 g/mol
Exact Mass345.08
IUPAC Name(6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCc1ccsc1C(=O)N1CCN(S(C)(=O)=O)C[C@H](C(N)=O)C1
InChIInChI=1S/C13H19N3O4S2/c1-9-3-6-21-11(9)13(18)15-4-5-16(22(2,19)20)8-10(7-15)12(14)17/h3,6,10H,4-5,7-8H2,1-2H3,(H2,14,17)/t10-/m1/s1
InChIKeyZXXSWLMHTIBYOL-SNVBAGLBSA-N
XLogP-0.12
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide (CID 125027018) is (6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide is Cc1ccsc1C(=O)N1CCN(S(C)(=O)=O)C[C@H](C(N)=O)C1.
What is the InChIKey of (6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide?
The InChIKey is ZXXSWLMHTIBYOL-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19N3O4S2/c1-9-3-6-21-11(9)13(18)15-4-5-16(22(2,19)20)8-10(7-15)12(14)17/h3,6,10H,4-5,7-8H2,1-2H3,(H2,14,17)/t10-/m1/s1.
What are the key properties of (6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide?
(6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide has a molecular weight of 345.45 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 125027018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).