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

C17H21N5S — CID 50955195

IUPAC2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
SMILESCc1[nH]cnc1CN1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N5S/c1-13-15(19-12-18-13)11-21-7-4-8-22(10-9-21)17-20-14-5-2-3-6-16(14)23-17/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,19)
InChIKeyNMJXBRUWXPKDOK-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.04
Rot. Bonds3

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

2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole (PubChem CID 50955195) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
PubChem CID50955195
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
SMILESCc1[nH]cnc1CN1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N5S/c1-13-15(19-12-18-13)11-21-7-4-8-22(10-9-21)17-20-14-5-2-3-6-16(14)23-17/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,19)
InChIKeyNMJXBRUWXPKDOK-UHFFFAOYSA-N
XLogP3.04
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole (CID 50955195) is 2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole is Cc1[nH]cnc1CN1CCCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole?
The InChIKey is NMJXBRUWXPKDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-13-15(19-12-18-13)11-21-7-4-8-22(10-9-21)17-20-14-5-2-3-6-16(14)23-17/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,19).
What are the key properties of 2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole?
2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole has a molecular weight of 327.46 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 50955195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).