(6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide

C14H23N5O3S — CID 124961834

IUPAC(6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide
SMILESCN(C)C(=O)[C@H]1CN(Cc2cnccn2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H23N5O3S/c1-17(2)14(20)12-9-18(11-13-8-15-4-5-16-13)6-7-19(10-12)23(3,21)22/h4-5,8,12H,6-7,9-11H2,1-3H3/t12-/m0/s1
InChIKeyHEOJNIFRDDHEEN-LBPRGKRZSA-N
MW341.44 g/mol
LogP-0.74
Rot. Bonds4

About (6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide

(6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide (PubChem CID 124961834) has the molecular formula C14H23N5O3S and a molecular weight of 341.44 g/mol. Its IUPAC name is (6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide
PubChem CID124961834
Molecular FormulaC14H23N5O3S
Molecular Weight341.44 g/mol
Exact Mass341.15
IUPAC Name(6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide
SMILESCN(C)C(=O)[C@H]1CN(Cc2cnccn2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H23N5O3S/c1-17(2)14(20)12-9-18(11-13-8-15-4-5-16-13)6-7-19(10-12)23(3,21)22/h4-5,8,12H,6-7,9-11H2,1-3H3/t12-/m0/s1
InChIKeyHEOJNIFRDDHEEN-LBPRGKRZSA-N
XLogP-0.74
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide (CID 124961834) is (6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide is CN(C)C(=O)[C@H]1CN(Cc2cnccn2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of (6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide?
The InChIKey is HEOJNIFRDDHEEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N5O3S/c1-17(2)14(20)12-9-18(11-13-8-15-4-5-16-13)6-7-19(10-12)23(3,21)22/h4-5,8,12H,6-7,9-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide?
(6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide has a molecular weight of 341.44 g/mol, XLogP of -0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124961834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).