1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone

C22H28ClNOS — CID 73169060

IUPAC1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(N1CCSC(c2ccccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28ClNOS/c23-19-4-2-1-3-18(19)20-5-6-24(7-8-26-20)21(25)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-4,15-17,20H,5-14H2
InChIKeyFNUPNQOFIZMIKO-UHFFFAOYSA-N
MW389.99 g/mol
LogP5.56
Rot. Bonds2

About 1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone

1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 73169060) has the molecular formula C22H28ClNOS and a molecular weight of 389.99 g/mol. Its IUPAC name is 1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID73169060
Molecular FormulaC22H28ClNOS
Molecular Weight389.99 g/mol
Exact Mass389.16
IUPAC Name1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(N1CCSC(c2ccccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28ClNOS/c23-19-4-2-1-3-18(19)20-5-6-24(7-8-26-20)21(25)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-4,15-17,20H,5-14H2
InChIKeyFNUPNQOFIZMIKO-UHFFFAOYSA-N
XLogP5.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.99
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 99878673
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 99878582
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide
CID 90629870
7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629872
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one
CID 121163519
1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
CID 99878706
N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629887
1-adamantyl-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51856008
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 99878500

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of 1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone (CID 73169060) is 1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for 1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for 1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone is O=C(N1CCSC(c2ccccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is FNUPNQOFIZMIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNOS/c23-19-4-2-1-3-18(19)20-5-6-24(7-8-26-20)21(25)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-4,15-17,20H,5-14H2.
What are the key properties of 1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 389.99 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 73169060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).