2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone

C17H30N2O2S2 — CID 71801839

IUPAC2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C17H30N2O2S2/c20-17(14-23-16-4-1-2-5-16)19-6-3-11-22-13-15(19)12-18-7-9-21-10-8-18/h15-16H,1-14H2
InChIKeyBAJJNIBKXWDTCZ-UHFFFAOYSA-N
MW358.57 g/mol
LogP2.33
Rot. Bonds5

About 2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone

2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 71801839) has the molecular formula C17H30N2O2S2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID71801839
Molecular FormulaC17H30N2O2S2
Molecular Weight358.57 g/mol
Exact Mass358.17
IUPAC Name2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C17H30N2O2S2/c20-17(14-23-16-4-1-2-5-16)19-6-3-11-22-13-15(19)12-18-7-9-21-10-8-18/h15-16H,1-14H2
InChIKeyBAJJNIBKXWDTCZ-UHFFFAOYSA-N
XLogP2.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.57
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone (CID 71801839) is 2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone is O=C(CSC1CCCC1)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of 2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is BAJJNIBKXWDTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2S2/c20-17(14-23-16-4-1-2-5-16)19-6-3-11-22-13-15(19)12-18-7-9-21-10-8-18/h15-16H,1-14H2.
What are the key properties of 2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 358.57 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 71801839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).