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

C18H25N3OS2 — CID 47053558

IUPAC4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
SMILESc1csc(-c2nc(CN3CCCN(CC4CCCO4)CC3)cs2)c1
InChIInChI=1S/C18H25N3OS2/c1-4-16(22-10-1)13-21-7-3-6-20(8-9-21)12-15-14-24-18(19-15)17-5-2-11-23-17/h2,5,11,14,16H,1,3-4,6-10,12-13H2
InChIKeyDKOUQJBCCPKJTQ-UHFFFAOYSA-N
MW363.55 g/mol
LogP3.56
Rot. Bonds5

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

4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole (PubChem CID 47053558) has the molecular formula C18H25N3OS2 and a molecular weight of 363.55 g/mol. Its IUPAC name is 4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
PubChem CID47053558
Molecular FormulaC18H25N3OS2
Molecular Weight363.55 g/mol
Exact Mass363.14
IUPAC Name4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
SMILESc1csc(-c2nc(CN3CCCN(CC4CCCO4)CC3)cs2)c1
InChIInChI=1S/C18H25N3OS2/c1-4-16(22-10-1)13-21-7-3-6-20(8-9-21)12-15-14-24-18(19-15)17-5-2-11-23-17/h2,5,11,14,16H,1,3-4,6-10,12-13H2
InChIKeyDKOUQJBCCPKJTQ-UHFFFAOYSA-N
XLogP3.56
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole?
The IUPAC name of 4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole (CID 47053558) is 4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole?
The canonical SMILES for 4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole is c1csc(-c2nc(CN3CCCN(CC4CCCO4)CC3)cs2)c1.
What is the InChIKey of 4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole?
The InChIKey is DKOUQJBCCPKJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS2/c1-4-16(22-10-1)13-21-7-3-6-20(8-9-21)12-15-14-24-18(19-15)17-5-2-11-23-17/h2,5,11,14,16H,1,3-4,6-10,12-13H2.
What are the key properties of 4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole?
4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole has a molecular weight of 363.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 47053558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).