1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane

C15H19N3O2S2 — CID 131936945

IUPAC1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESO=S(=O)(c1cccnc1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C15H19N3O2S2/c19-22(20,15-5-1-6-16-12-15)18-8-3-7-17(9-10-18)13-14-4-2-11-21-14/h1-2,4-6,11-12H,3,7-10,13H2
InChIKeyMWCRUPQQKSQFPE-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.04
Rot. Bonds4

About 1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane

1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 131936945) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
PubChem CID131936945
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESO=S(=O)(c1cccnc1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C15H19N3O2S2/c19-22(20,15-5-1-6-16-12-15)18-8-3-7-17(9-10-18)13-14-4-2-11-21-14/h1-2,4-6,11-12H,3,7-10,13H2
InChIKeyMWCRUPQQKSQFPE-UHFFFAOYSA-N
XLogP2.04
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-pyrazol-4-ylsulfonyl)-4-(thiophen-2-ylmethyl)piperazine
CID 60929020
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1-thiophen-2-ylethanol
CID 71783559
1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 55245637
N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyridine-3-sulfonamide
CID 131922128
1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 61383814
1-(3,4-difluorophenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazine
CID 17446186
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 56582044
2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 37067366
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604
1-pyridin-3-ylsulfonyl-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 46602349
1-[(4-methoxyphenyl)methyl]-4-pyridin-3-ylsulfonylpiperazine
CID 51079484
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30172844

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane (CID 131936945) is 1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane is O=S(=O)(c1cccnc1)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is MWCRUPQQKSQFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c19-22(20,15-5-1-6-16-12-15)18-8-3-7-17(9-10-18)13-14-4-2-11-21-14/h1-2,4-6,11-12H,3,7-10,13H2.
What are the key properties of 1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane?
1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 337.47 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 131936945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).