(4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

C22H32N2O2S — CID 71801804

IUPAC(4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(N1CCCSCC1CN1CCCC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H32N2O2S/c25-21(22(9-14-26-15-10-22)19-7-2-1-3-8-19)24-13-6-16-27-18-20(24)17-23-11-4-5-12-23/h1-3,7-8,20H,4-6,9-18H2
InChIKeyPNWKFRMDFKOZGW-UHFFFAOYSA-N
MW388.58 g/mol
LogP3.16
Rot. Bonds4

About (4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

(4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 71801804) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is (4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID71801804
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name(4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(N1CCCSCC1CN1CCCC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H32N2O2S/c25-21(22(9-14-26-15-10-22)19-7-2-1-3-8-19)24-13-6-16-27-18-20(24)17-23-11-4-5-12-23/h1-3,7-8,20H,4-6,9-18H2
InChIKeyPNWKFRMDFKOZGW-UHFFFAOYSA-N
XLogP3.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 71801804) is (4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(N1CCCSCC1CN1CCCC1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of (4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is PNWKFRMDFKOZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S/c25-21(22(9-14-26-15-10-22)19-7-2-1-3-8-19)24-13-6-16-27-18-20(24)17-23-11-4-5-12-23/h1-3,7-8,20H,4-6,9-18H2.
What are the key properties of (4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 388.58 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyloxan-4-yl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 71801804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).