N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide

C13H21N5O4S — CID 127245373

IUPACN-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(C(=O)Cn2cccn2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H21N5O4S/c1-14-13(20)11-8-16(6-7-18(9-11)23(2,21)22)12(19)10-17-5-3-4-15-17/h3-5,11H,6-10H2,1-2H3,(H,14,20)
InChIKeyYAUBBAWWVUBTGE-UHFFFAOYSA-N
MW343.41 g/mol
LogP-1.65
Rot. Bonds4

About N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide

N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide (PubChem CID 127245373) has the molecular formula C13H21N5O4S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound NameN-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide
PubChem CID127245373
Molecular FormulaC13H21N5O4S
Molecular Weight343.41 g/mol
Exact Mass343.13
IUPAC NameN-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(C(=O)Cn2cccn2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H21N5O4S/c1-14-13(20)11-8-16(6-7-18(9-11)23(2,21)22)12(19)10-17-5-3-4-15-17/h3-5,11H,6-10H2,1-2H3,(H,14,20)
InChIKeyYAUBBAWWVUBTGE-UHFFFAOYSA-N
XLogP-1.65
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124950266
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 63263322
1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 110246532
N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylacetyl)pyrrolidin-3-yl]methanesulfonamide
CID 110133177
(6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide
CID 125005490
1-(4-methylsulfonylpiperazin-1-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)ethanone
CID 56802958
(6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124942328
1-(3-hydroxyazetidin-1-yl)-2-pyrazol-1-ylethanone
CID 63106745
1-(2-pyrazol-1-ylacetyl)piperidine-4-carbohydrazide
CID 63573929
(2R)-1-propan-2-yl-4-(2-pyrazol-1-ylacetyl)piperazine-2-carboxamide
CID 124999570
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 62349582
4-methylsulfonyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 94102189

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide (CID 127245373) is N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide is CNC(=O)C1CN(C(=O)Cn2cccn2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide?
The InChIKey is YAUBBAWWVUBTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4S/c1-14-13(20)11-8-16(6-7-18(9-11)23(2,21)22)12(19)10-17-5-3-4-15-17/h3-5,11H,6-10H2,1-2H3,(H,14,20).
What are the key properties of N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide?
N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide has a molecular weight of 343.41 g/mol, XLogP of -1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).