2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole

C21H22N4S4 — CID 31313736

IUPAC2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESc1cc(-c2nc(CN3CCCN(Cc4csc(-c5ccsc5)n4)CC3)cs2)cs1
InChIInChI=1S/C21H22N4S4/c1-4-24(10-18-14-28-20(22-18)16-2-8-26-12-16)6-7-25(5-1)11-19-15-29-21(23-19)17-3-9-27-13-17/h2-3,8-9,12-15H,1,4-7,10-11H2
InChIKeyJLARQBUDPDVCTO-UHFFFAOYSA-N
MW458.70 g/mol
LogP5.76
Rot. Bonds6

About 2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole

2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole (PubChem CID 31313736) has the molecular formula C21H22N4S4 and a molecular weight of 458.70 g/mol. Its IUPAC name is 2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
PubChem CID31313736
Molecular FormulaC21H22N4S4
Molecular Weight458.70 g/mol
Exact Mass458.07
IUPAC Name2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESc1cc(-c2nc(CN3CCCN(Cc4csc(-c5ccsc5)n4)CC3)cs2)cs1
InChIInChI=1S/C21H22N4S4/c1-4-24(10-18-14-28-20(22-18)16-2-8-26-12-16)6-7-25(5-1)11-19-15-29-21(23-19)17-3-9-27-13-17/h2-3,8-9,12-15H,1,4-7,10-11H2
InChIKeyJLARQBUDPDVCTO-UHFFFAOYSA-N
XLogP5.76
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.70
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 30412348
4-methyl-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 80703386
1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-ol
CID 55130969
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole
CID 60916712
4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-thiophen-3-yl-1,3-thiazole
CID 63873907
4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 113345871
4-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 24606979
8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol
CID 30740699
4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 24681499
4-(bromomethyl)-2-thiophen-3-yl-1,3-thiazole
CID 81222713
4-[(3-piperazin-1-ylazetidin-1-yl)methyl]-2-thiophen-3-yl-1,3-thiazole
CID 66197338
2-methyl-4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]morpholine
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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole (CID 31313736) is 2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole is c1cc(-c2nc(CN3CCCN(Cc4csc(-c5ccsc5)n4)CC3)cs2)cs1.
What is the InChIKey of 2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The InChIKey is JLARQBUDPDVCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S4/c1-4-24(10-18-14-28-20(22-18)16-2-8-26-12-16)6-7-25(5-1)11-19-15-29-21(23-19)17-3-9-27-13-17/h2-3,8-9,12-15H,1,4-7,10-11H2.
What are the key properties of 2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole has a molecular weight of 458.70 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 31313736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).