methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate

C14H19NO2S — CID 61419246

IUPACmethyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCCSCC2)cc1
InChIInChI=1S/C14H19NO2S/c1-17-14(16)13-5-3-12(4-6-13)11-15-7-2-9-18-10-8-15/h3-6H,2,7-11H2,1H3
InChIKeyPGZMAUDTCZTIHQ-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.41
Rot. Bonds3

About methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate

methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate (PubChem CID 61419246) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
PubChem CID61419246
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namemethyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCCSCC2)cc1
InChIInChI=1S/C14H19NO2S/c1-17-14(16)13-5-3-12(4-6-13)11-15-7-2-9-18-10-8-15/h3-6H,2,7-11H2,1H3
InChIKeyPGZMAUDTCZTIHQ-UHFFFAOYSA-N
XLogP2.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
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methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-[(4-ethenylpiperazin-1-yl)methyl]benzoate
CID 129109029
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate?
The IUPAC name of methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate (CID 61419246) is methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate.
What is the SMILES notation for methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate?
The canonical SMILES for methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate is COC(=O)c1ccc(CN2CCCSCC2)cc1.
What is the InChIKey of methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate?
The InChIKey is PGZMAUDTCZTIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-17-14(16)13-5-3-12(4-6-13)11-15-7-2-9-18-10-8-15/h3-6H,2,7-11H2,1H3.
What are the key properties of methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate?
methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate has a molecular weight of 265.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate is sourced from PubChem (CID 61419246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).