2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

C21H21N5OS — CID 134714056

IUPAC2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CN3CCCN(c4nc5ccccc5s4)CC3)o2)cc1
InChIInChI=1S/C21H21N5OS/c1-2-7-16(8-3-1)20-24-23-19(27-20)15-25-11-6-12-26(14-13-25)21-22-17-9-4-5-10-18(17)28-21/h1-5,7-10H,6,11-15H2
InChIKeyKKRRRJFCMRYUAO-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.06
Rot. Bonds4

About 2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 134714056) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID134714056
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CN3CCCN(c4nc5ccccc5s4)CC3)o2)cc1
InChIInChI=1S/C21H21N5OS/c1-2-7-16(8-3-1)20-24-23-19(27-20)15-25-11-6-12-26(14-13-25)21-22-17-9-4-5-10-18(17)28-21/h1-5,7-10H,6,11-15H2
InChIKeyKKRRRJFCMRYUAO-UHFFFAOYSA-N
XLogP4.06
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 131932886
5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 91835641
2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 133276233
3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60869878
2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
CID 167895373
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 4665209
buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride
CID 159019731
2-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8688023
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
2-phenyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3,4-oxadiazole
CID 157019802
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (CID 134714056) is 2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is c1ccc(-c2nnc(CN3CCCN(c4nc5ccccc5s4)CC3)o2)cc1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is KKRRRJFCMRYUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-2-7-16(8-3-1)20-24-23-19(27-20)15-25-11-6-12-26(14-13-25)21-22-17-9-4-5-10-18(17)28-21/h1-5,7-10H,6,11-15H2.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 391.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 134714056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).