5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole

C15H21N3S — CID 98033974

IUPAC5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(CCN3CCCNCC3)ccc2s1
InChIInChI=1S/C15H21N3S/c1-12-17-14-11-13(3-4-15(14)19-12)5-9-18-8-2-6-16-7-10-18/h3-4,11,16H,2,5-10H2,1H3
InChIKeyUJZKFKYCKRMTPQ-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.44
Rot. Bonds3

About 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole

5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole (PubChem CID 98033974) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole
PubChem CID98033974
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(CCN3CCCNCC3)ccc2s1
InChIInChI=1S/C15H21N3S/c1-12-17-14-11-13(3-4-15(14)19-12)5-9-18-8-2-6-16-7-10-18/h3-4,11,16H,2,5-10H2,1H3
InChIKeyUJZKFKYCKRMTPQ-UHFFFAOYSA-N
XLogP2.44
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
CID 82500375
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
5-(2-piperazin-1-ylethyl)-1,3-benzothiazole
CID 82498602
1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine
CID 143693130
1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
CID 82090319
2-cyclopropyl-6-(2-piperazin-1-ylethyl)-1,3-benzothiazole
CID 117464136
1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
CID 82086321
1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane
CID 82482788
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazine
CID 82130408
1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline
CID 117391822
3-chloro-6-(2-piperazin-1-ylethyl)-2H-indazole
CID 117416280

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole (CID 98033974) is 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole is Cc1nc2cc(CCN3CCCNCC3)ccc2s1.
What is the InChIKey of 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole?
The InChIKey is UJZKFKYCKRMTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-12-17-14-11-13(3-4-15(14)19-12)5-9-18-8-2-6-16-7-10-18/h3-4,11,16H,2,5-10H2,1H3.
What are the key properties of 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole?
5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole has a molecular weight of 275.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 98033974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).