1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

C19H23N5S — CID 51116318

IUPAC1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESc1ccc(-n2ncc(CN3CCCN(Cc4cccs4)CC3)n2)cc1
InChIInChI=1S/C19H23N5S/c1-2-6-18(7-3-1)24-20-14-17(21-24)15-22-9-5-10-23(12-11-22)16-19-8-4-13-25-19/h1-4,6-8,13-14H,5,9-12,15-16H2
InChIKeyMCLUMGWHVUUHJV-UHFFFAOYSA-N
MW353.50 g/mol
LogP3.04
Rot. Bonds5

About 1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 51116318) has the molecular formula C19H23N5S and a molecular weight of 353.50 g/mol. Its IUPAC name is 1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
PubChem CID51116318
Molecular FormulaC19H23N5S
Molecular Weight353.50 g/mol
Exact Mass353.17
IUPAC Name1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESc1ccc(-n2ncc(CN3CCCN(Cc4cccs4)CC3)n2)cc1
InChIInChI=1S/C19H23N5S/c1-2-6-18(7-3-1)24-20-14-17(21-24)15-22-9-5-10-23(12-11-22)16-19-8-4-13-25-19/h1-4,6-8,13-14H,5,9-12,15-16H2
InChIKeyMCLUMGWHVUUHJV-UHFFFAOYSA-N
XLogP3.04
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 80667707
(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35383078
4-(thiophen-2-ylmethyl)thiomorpholine
CID 792399
4-(thiophen-2-ylmethyl)piperazine-1-carbaldehyde
CID 60679812
1-(2-phenyltriazol-4-yl)-3-thiophen-2-ylpropan-1-amine
CID 105150214
(2-phenylcyclopropyl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56819682
2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60949286
(5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 74231447
(1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride
CID 154917546
(2-benzyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35385015
2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-oxazole
CID 71624770
1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 55245637

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane (CID 51116318) is 1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane is c1ccc(-n2ncc(CN3CCCN(Cc4cccs4)CC3)n2)cc1.
What is the InChIKey of 1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is MCLUMGWHVUUHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S/c1-2-6-18(7-3-1)24-20-14-17(21-24)15-22-9-5-10-23(12-11-22)16-19-8-4-13-25-19/h1-4,6-8,13-14H,5,9-12,15-16H2.
What are the key properties of 1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane?
1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 353.50 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 51116318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).