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

C19H28N2O2S — CID 90568787

IUPAC(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCSCC2CN2CCCCC2)cc1
InChIInChI=1S/C19H28N2O2S/c1-23-18-8-6-16(7-9-18)19(22)21-12-5-13-24-15-17(21)14-20-10-3-2-4-11-20/h6-9,17H,2-5,10-15H2,1H3
InChIKeyABCOITIEIDDAPW-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.13
Rot. Bonds4

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

(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90568787) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is (4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90568787
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCSCC2CN2CCCCC2)cc1
InChIInChI=1S/C19H28N2O2S/c1-23-18-8-6-16(7-9-18)19(22)21-12-5-13-24-15-17(21)14-20-10-3-2-4-11-20/h6-9,17H,2-5,10-15H2,1H3
InChIKeyABCOITIEIDDAPW-UHFFFAOYSA-N
XLogP3.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 90568960
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90568096
N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 71801817
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568719
(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568740
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
furan-2-yl-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568873
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
(2-bromophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568806
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568974

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 90568787) is (4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is COc1ccc(C(=O)N2CCCSCC2CN2CCCCC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is ABCOITIEIDDAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-23-18-8-6-16(7-9-18)19(22)21-12-5-13-24-15-17(21)14-20-10-3-2-4-11-20/h6-9,17H,2-5,10-15H2,1H3.
What are the key properties of (4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 348.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90568787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).