2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide

C22H25FN4O2S — CID 54767541

IUPAC2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CN1CCCN(Cc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C22H25FN4O2S/c1-29-19-6-3-2-5-17(19)24-21(28)14-26-9-4-10-27(12-11-26)15-22-25-18-8-7-16(23)13-20(18)30-22/h2-3,5-8,13H,4,9-12,14-15H2,1H3,(H,24,28)
InChIKeyILHQFDHXHQCHRN-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.59
Rot. Bonds6

About 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide

2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 54767541) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID54767541
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CN1CCCN(Cc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C22H25FN4O2S/c1-29-19-6-3-2-5-17(19)24-21(28)14-26-9-4-10-27(12-11-26)15-22-25-18-8-7-16(23)13-20(18)30-22/h2-3,5-8,13H,4,9-12,14-15H2,1H3,(H,24,28)
InChIKeyILHQFDHXHQCHRN-UHFFFAOYSA-N
XLogP3.59
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide
CID 142710087
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 22194502
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 112769547
N-(2-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetamide
CID 9391097
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9390698
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 33070046
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 112771056
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 54466738
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9390810
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 90609784
2-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 171702460
N-(2-ethylphenyl)-2-[4-[2-(2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9436558

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide (CID 54767541) is 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CN1CCCN(Cc2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is ILHQFDHXHQCHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-29-19-6-3-2-5-17(19)24-21(28)14-26-9-4-10-27(12-11-26)15-22-25-18-8-7-16(23)13-20(18)30-22/h2-3,5-8,13H,4,9-12,14-15H2,1H3,(H,24,28).
What are the key properties of 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide?
2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 428.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 54767541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).