N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

C18H25N5O3S — CID 87007514

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NCc2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C18H25N5O3S/c1-27(25,26)23-9-5-8-21(10-11-23)18(24)19-12-17-13-20-22(15-17)14-16-6-3-2-4-7-16/h2-4,6-7,13,15H,5,8-12,14H2,1H3,(H,19,24)
InChIKeyRTQGLDJCOHELDC-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.11
Rot. Bonds5

About N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 87007514) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
PubChem CID87007514
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NCc2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C18H25N5O3S/c1-27(25,26)23-9-5-8-21(10-11-23)18(24)19-12-17-13-20-22(15-17)14-16-6-3-2-4-7-16/h2-4,6-7,13,15H,5,8-12,14H2,1H3,(H,19,24)
InChIKeyRTQGLDJCOHELDC-UHFFFAOYSA-N
XLogP1.11
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47125297
N-[(1-benzylpyrazol-4-yl)methyl]-4-methylpiperazine-1-sulfonamide
CID 146105041
N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 30886387
N-[(6-methyl-3-pyridinyl)methyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 51084629
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 139005364
4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 119069721
4-acetyl-N-[(1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 51084104
N-benzylazonane-1-carboxamide
CID 130689649
N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide
CID 115590808
N-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]methanesulfonamide
CID 86776302
1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 56818896

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (CID 87007514) is N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is CS(=O)(=O)N1CCCN(C(=O)NCc2cnn(Cc3ccccc3)c2)CC1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is RTQGLDJCOHELDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-27(25,26)23-9-5-8-21(10-11-23)18(24)19-12-17-13-20-22(15-17)14-16-6-3-2-4-7-16/h2-4,6-7,13,15H,5,8-12,14H2,1H3,(H,19,24).
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87007514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).