2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole

C17H21N5S2 — CID 134706742

IUPAC2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole
SMILESCC(C)c1nnc(N2CCCN(c3nc4ccccc4s3)CC2)s1
InChIInChI=1S/C17H21N5S2/c1-12(2)15-19-20-17(24-15)22-9-5-8-21(10-11-22)16-18-13-6-3-4-7-14(13)23-16/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyKWNYTKHGOJTAJY-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.99
Rot. Bonds3

About 2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole

2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole (PubChem CID 134706742) has the molecular formula C17H21N5S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole
PubChem CID134706742
Molecular FormulaC17H21N5S2
Molecular Weight359.52 g/mol
Exact Mass359.12
IUPAC Name2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole
SMILESCC(C)c1nnc(N2CCCN(c3nc4ccccc4s3)CC2)s1
InChIInChI=1S/C17H21N5S2/c1-12(2)15-19-20-17(24-15)22-9-5-8-21(10-11-22)16-18-13-6-3-4-7-14(13)23-16/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyKWNYTKHGOJTAJY-UHFFFAOYSA-N
XLogP3.99
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
1-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]ethanol
CID 133397784
3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60869878
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 3209413
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-5,7-dimethyl-1,3-benzothiazole
CID 7110142
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882
2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 133276233
2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 134714056

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole (CID 134706742) is 2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole is CC(C)c1nnc(N2CCCN(c3nc4ccccc4s3)CC2)s1.
What is the InChIKey of 2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole?
The InChIKey is KWNYTKHGOJTAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S2/c1-12(2)15-19-20-17(24-15)22-9-5-8-21(10-11-22)16-18-13-6-3-4-7-14(13)23-16/h3-4,6-7,12H,5,8-11H2,1-2H3.
What are the key properties of 2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole?
2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole has a molecular weight of 359.52 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 134706742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).