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

C14H23N5O3S — CID 110107538

IUPACN,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide
SMILESCN(C)C(=O)C1CN(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
InChIKeyHEOJNIFRDDHEEN-UHFFFAOYSA-N
MW341.44 g/mol
LogP-0.74
Rot. Bonds4

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

N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide (PubChem CID 110107538) has the molecular formula C14H23N5O3S and a molecular weight of 341.44 g/mol. Its IUPAC name is N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide
PubChem CID110107538
Molecular FormulaC14H23N5O3S
Molecular Weight341.44 g/mol
Exact Mass341.15
IUPAC NameN,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide
SMILESCN(C)C(=O)C1CN(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
InChIKeyHEOJNIFRDDHEEN-UHFFFAOYSA-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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Related Compounds

(6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide
CID 124961834
(6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124957197
(6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124944436
(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 98229184
(6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124942328
(6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 125016494
1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 110098538
1-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 62917165
N,N-dimethyl-1-pyridin-3-ylsulfonylazetidine-3-carboxamide
CID 95815582
(6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 125022147
(3S)-1-(pyrazin-2-ylmethyl)pyrrolidin-3-amine
CID 71644033
N-methyl-N-[1-(pyrazin-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 171995944

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide (CID 110107538) is N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide is CN(C)C(=O)C1CN(Cc2cnccn2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide?
The InChIKey is HEOJNIFRDDHEEN-UHFFFAOYSA-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.
What are the key properties of N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide?
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 N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 110107538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).