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

C19H22N4S — CID 3804050

IUPAC2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole
SMILESCc1cccnc1C(c1nc2ccccc2s1)N1CCCNCC1
InChIInChI=1S/C19H22N4S/c1-14-6-4-10-21-17(14)18(23-12-5-9-20-11-13-23)19-22-15-7-2-3-8-16(15)24-19/h2-4,6-8,10,18,20H,5,9,11-13H2,1H3
InChIKeyXURDBKAGDKGFLT-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.38
Rot. Bonds3

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

2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole (PubChem CID 3804050) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole
PubChem CID3804050
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole
SMILESCc1cccnc1C(c1nc2ccccc2s1)N1CCCNCC1
InChIInChI=1S/C19H22N4S/c1-14-6-4-10-21-17(14)18(23-12-5-9-20-11-13-23)19-22-15-7-2-3-8-16(15)24-19/h2-4,6-8,10,18,20H,5,9,11-13H2,1H3
InChIKeyXURDBKAGDKGFLT-UHFFFAOYSA-N
XLogP3.38
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole
CID 5165093
1-[(3-methyl-2-pyridinyl)-naphthalen-2-ylmethyl]piperazine
CID 3314309
2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 4563390
2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 3458423
2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 3762968
1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
CID 5106735
1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 3477056
2-(1-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-b]pyridine
CID 65335839
3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline
CID 3704590
4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline
CID 5130113
1-[(2-methylphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3657426
1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3814123

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole (CID 3804050) is 2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole is Cc1cccnc1C(c1nc2ccccc2s1)N1CCCNCC1.
What is the InChIKey of 2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole?
The InChIKey is XURDBKAGDKGFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-14-6-4-10-21-17(14)18(23-12-5-9-20-11-13-23)19-22-15-7-2-3-8-16(15)24-19/h2-4,6-8,10,18,20H,5,9,11-13H2,1H3.
What are the key properties of 2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole?
2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole has a molecular weight of 338.48 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 3804050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).