(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

C24H30N2O2S — CID 90568740

IUPAC(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccccc1Oc1ccccc1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C24H30N2O2S/c27-24(22-12-5-6-13-23(22)28-21-10-3-1-4-11-21)26-16-9-17-29-19-20(26)18-25-14-7-2-8-15-25/h1,3-6,10-13,20H,2,7-9,14-19H2
InChIKeyGZYIMXTYLXCKOI-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.91
Rot. Bonds5

About (2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90568740) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is (2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90568740
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccccc1Oc1ccccc1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C24H30N2O2S/c27-24(22-12-5-6-13-23(22)28-21-10-3-1-4-11-21)26-16-9-17-29-19-20(26)18-25-14-7-2-8-15-25/h1,3-6,10-13,20H,2,7-9,14-19H2
InChIKeyGZYIMXTYLXCKOI-UHFFFAOYSA-N
XLogP4.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-bromophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568806
(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568446
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
furan-2-yl-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568873
(5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568815
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568974
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 90568960
(2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568697

Frequently Asked Questions

What is the IUPAC name of (2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 90568740) is (2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(c1ccccc1Oc1ccccc1)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of (2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is GZYIMXTYLXCKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c27-24(22-12-5-6-13-23(22)28-21-10-3-1-4-11-21)26-16-9-17-29-19-20(26)18-25-14-7-2-8-15-25/h1,3-6,10-13,20H,2,7-9,14-19H2.
What are the key properties of (2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 410.58 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90568740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).