[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone

C20H26N4OS — CID 90568921

IUPAC[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
SMILESO=C(c1cnc2ccccc2n1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C20H26N4OS/c25-20(19-13-21-17-7-2-3-8-18(17)22-19)24-11-6-12-26-15-16(24)14-23-9-4-1-5-10-23/h2-3,7-8,13,16H,1,4-6,9-12,14-15H2
InChIKeyLIEHWCWMOVWOTP-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.06
Rot. Bonds3

About [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone

[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone (PubChem CID 90568921) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone.

Molecular Properties

Compound Name[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
PubChem CID90568921
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
SMILESO=C(c1cnc2ccccc2n1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C20H26N4OS/c25-20(19-13-21-17-7-2-3-8-18(17)22-19)24-11-6-12-26-15-16(24)14-23-9-4-1-5-10-23/h2-3,7-8,13,16H,1,4-6,9-12,14-15H2
InChIKeyLIEHWCWMOVWOTP-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568697
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
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 79029003
(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568446
[2-(aminomethyl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 103807500
furan-2-yl-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568873
(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568740
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
[2-(methylaminomethyl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 103807625

Frequently Asked Questions

What is the IUPAC name of [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone?
The IUPAC name of [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone (CID 90568921) is [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone.
What is the SMILES notation for [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone?
The canonical SMILES for [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone is O=C(c1cnc2ccccc2n1)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone?
The InChIKey is LIEHWCWMOVWOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c25-20(19-13-21-17-7-2-3-8-18(17)22-19)24-11-6-12-26-15-16(24)14-23-9-4-1-5-10-23/h2-3,7-8,13,16H,1,4-6,9-12,14-15H2.
What are the key properties of [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone?
[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone has a molecular weight of 370.52 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone is sourced from PubChem (CID 90568921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).