1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane

C16H29N5O2S — CID 131889933

IUPAC1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
SMILESCCn1ccc(CN2CCCN(S(=O)(=O)N3CCCCC3)CC2)n1
InChIInChI=1S/C16H29N5O2S/c1-2-19-12-7-16(17-19)15-18-8-6-11-21(14-13-18)24(22,23)20-9-4-3-5-10-20/h7,12H,2-6,8-11,13-15H2,1H3
InChIKeyJCTDNPBQNLEEKC-UHFFFAOYSA-N
MW355.51 g/mol
LogP1.14
Rot. Bonds5

About 1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane

1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane (PubChem CID 131889933) has the molecular formula C16H29N5O2S and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
PubChem CID131889933
Molecular FormulaC16H29N5O2S
Molecular Weight355.51 g/mol
Exact Mass355.20
IUPAC Name1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
SMILESCCn1ccc(CN2CCCN(S(=O)(=O)N3CCCCC3)CC2)n1
InChIInChI=1S/C16H29N5O2S/c1-2-19-12-7-16(17-19)15-18-8-6-11-21(14-13-18)24(22,23)20-9-4-3-5-10-20/h7,12H,2-6,8-11,13-15H2,1H3
InChIKeyJCTDNPBQNLEEKC-UHFFFAOYSA-N
XLogP1.14
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
N-[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methanesulfonamide
CID 91836825
1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 134017693
1-piperidin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 78843482
1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 18151864
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 31690530
N-methyl-4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazol-2-amine
CID 91839682
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
CID 91839151
(2S)-1-[1-[(1-ethylpyrazol-3-yl)methyl]azetidin-3-yl]-2-methylpiperidine
CID 124751575
N-[(1-ethylpyrazol-3-yl)methyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416080
1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid
CID 154918871
2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19331140

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane (CID 131889933) is 1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane is CCn1ccc(CN2CCCN(S(=O)(=O)N3CCCCC3)CC2)n1.
What is the InChIKey of 1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The InChIKey is JCTDNPBQNLEEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2S/c1-2-19-12-7-16(17-19)15-18-8-6-11-21(14-13-18)24(22,23)20-9-4-3-5-10-20/h7,12H,2-6,8-11,13-15H2,1H3.
What are the key properties of 1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane has a molecular weight of 355.51 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 131889933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).