N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide

C13H25N3O3S — CID 47253167

IUPACN-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NCC2CCCC2)CC1
InChIInChI=1S/C13H25N3O3S/c1-20(18,19)16-8-4-7-15(9-10-16)13(17)14-11-12-5-2-3-6-12/h12H,2-11H2,1H3,(H,14,17)
InChIKeySVMBLILZSBYBFI-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.85
Rot. Bonds3

About N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide

N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 47253167) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
PubChem CID47253167
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC NameN-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NCC2CCCC2)CC1
InChIInChI=1S/C13H25N3O3S/c1-20(18,19)16-8-4-7-15(9-10-16)13(17)14-11-12-5-2-3-6-12/h12H,2-11H2,1H3,(H,14,17)
InChIKeySVMBLILZSBYBFI-UHFFFAOYSA-N
XLogP0.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfonyl-N-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carboxamide
CID 94124307
N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 110749479
N-[[3-[(pyrrolidine-1-carbonylamino)methyl]cyclohexyl]methyl]pyrrolidine-1-carboxamide
CID 43834019
N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 94031283
tert-butyl 4-(cyclopentylmethylcarbamoyl)piperazine-1-carboxylate
CID 108902696
2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
CID 62992600
N-[(4-ethylcyclohexyl)methyl]pyrrolidine-1-carboxamide
CID 115590481
N-(cyclopentylmethyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 63003319
ethane;4-methyl-N-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
CID 144702610
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
N-[(3-aminocyclohexyl)methyl]azepane-1-carboxamide
CID 106125214
(3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide
CID 127750304

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide (CID 47253167) is N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide is CS(=O)(=O)N1CCCN(C(=O)NCC2CCCC2)CC1.
What is the InChIKey of N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is SVMBLILZSBYBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-20(18,19)16-8-4-7-15(9-10-16)13(17)14-11-12-5-2-3-6-12/h12H,2-11H2,1H3,(H,14,17).
What are the key properties of N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 47253167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).