1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane

C22H35N3O3S — CID 131941541

IUPAC1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(N1CCCCC1)N1CCCN(Cc2ccccc2OC2CCCC2)CC1
InChIInChI=1S/C22H35N3O3S/c26-29(27,24-14-6-1-7-15-24)25-16-8-13-23(17-18-25)19-20-9-2-5-12-22(20)28-21-10-3-4-11-21/h2,5,9,12,21H,1,3-4,6-8,10-11,13-19H2
InChIKeyQFMRAMCXHACRPU-UHFFFAOYSA-N
MW421.61 g/mol
LogP3.25
Rot. Bonds6

About 1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane

1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane (PubChem CID 131941541) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
PubChem CID131941541
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC Name1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(N1CCCCC1)N1CCCN(Cc2ccccc2OC2CCCC2)CC1
InChIInChI=1S/C22H35N3O3S/c26-29(27,24-14-6-1-7-15-24)25-16-8-13-23(17-18-25)19-20-9-2-5-12-22(20)28-21-10-3-4-11-21/h2,5,9,12,21H,1,3-4,6-8,10-11,13-19H2
InChIKeyQFMRAMCXHACRPU-UHFFFAOYSA-N
XLogP3.25
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 74238345
1-propan-2-yl-4-[2-(pyrrolidin-1-ylmethyl)phenoxy]piperidine
CID 142661887
2-[[1-[(2-cyclopentyloxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042861
1-[1-[(2-cyclopentyloxyphenyl)methyl]piperidin-4-yl]pyrrolidin-2-one
CID 126771040
1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
CID 47023387
1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 91773142
3-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 56759152
N-[(2-cyclohexyloxyphenyl)methyl]ethanamine
CID 43277237
4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole
CID 74230653
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylpiperidine-1-sulfonamide
CID 68619498
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375203
1-N-[(2-cyclopentyloxyphenyl)methyl]pyrrolidine-1,3-dicarboxamide
CID 56797916

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane (CID 131941541) is 1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane is O=S(=O)(N1CCCCC1)N1CCCN(Cc2ccccc2OC2CCCC2)CC1.
What is the InChIKey of 1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The InChIKey is QFMRAMCXHACRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S/c26-29(27,24-14-6-1-7-15-24)25-16-8-13-23(17-18-25)19-20-9-2-5-12-22(20)28-21-10-3-4-11-21/h2,5,9,12,21H,1,3-4,6-8,10-11,13-19H2.
What are the key properties of 1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane has a molecular weight of 421.61 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 131941541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).