N,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine

C13H22N4O3S — CID 110269110

IUPACN,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine
SMILESCN(C)c1cnc(CC2COCCN(S(C)(=O)=O)C2)cn1
InChIInChI=1S/C13H22N4O3S/c1-16(2)13-8-14-12(7-15-13)6-11-9-17(21(3,18)19)4-5-20-10-11/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyBIYRRUHRPNIPJT-UHFFFAOYSA-N
MW314.41 g/mol
LogP-0.01
Rot. Bonds4

About N,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine

N,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine (PubChem CID 110269110) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is N,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine
PubChem CID110269110
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC NameN,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine
SMILESCN(C)c1cnc(CC2COCCN(S(C)(=O)=O)C2)cn1
InChIInChI=1S/C13H22N4O3S/c1-16(2)13-8-14-12(7-15-13)6-11-9-17(21(3,18)19)4-5-20-10-11/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyBIYRRUHRPNIPJT-UHFFFAOYSA-N
XLogP-0.01
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine?
The IUPAC name of N,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine (CID 110269110) is N,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine.
What is the SMILES notation for N,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine?
The canonical SMILES for N,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine is CN(C)c1cnc(CC2COCCN(S(C)(=O)=O)C2)cn1.
What is the InChIKey of N,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine?
The InChIKey is BIYRRUHRPNIPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-16(2)13-8-14-12(7-15-13)6-11-9-17(21(3,18)19)4-5-20-10-11/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of N,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine?
N,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine has a molecular weight of 314.41 g/mol, XLogP of -0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[(4-methylsulfonyl-1,4-oxazepan-6-yl)methyl]pyrazin-2-amine is sourced from PubChem (CID 110269110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).