3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide

C16H15ClN4O3S — CID 163348848

IUPAC3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(OC2CCN(c3ncc(Cl)cn3)CC2)c2ccccc21
InChIInChI=1S/C16H15ClN4O3S/c17-11-9-18-16(19-10-11)21-7-5-12(6-8-21)24-15-13-3-1-2-4-14(13)25(22,23)20-15/h1-4,9-10,12H,5-8H2
InChIKeyMQMRQDAUEFGHAX-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.26
Rot. Bonds2

About 3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide

3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide (PubChem CID 163348848) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is 3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide
PubChem CID163348848
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Name3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(OC2CCN(c3ncc(Cl)cn3)CC2)c2ccccc21
InChIInChI=1S/C16H15ClN4O3S/c17-11-9-18-16(19-10-11)21-7-5-12(6-8-21)24-15-13-3-1-2-4-14(13)25(22,23)20-15/h1-4,9-10,12H,5-8H2
InChIKeyMQMRQDAUEFGHAX-UHFFFAOYSA-N
XLogP2.26
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide
CID 62348780
3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride
CID 71646245
2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine
CID 82688769
3-(4-ethoxypiperidin-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 133270595
3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 163356784
2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-5-ethylpyrimidine
CID 138988924
3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 154828902
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]ethanamine
CID 62348125
5-chloro-2-(3-methoxypyrrolidin-1-yl)pyrimidine
CID 126853062
5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine
CID 172811906
N-(5-chloro-2-pyridinyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 43034610
(1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid
CID 164680331

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide (CID 163348848) is 3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(OC2CCN(c3ncc(Cl)cn3)CC2)c2ccccc21.
What is the InChIKey of 3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide?
The InChIKey is MQMRQDAUEFGHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c17-11-9-18-16(19-10-11)21-7-5-12(6-8-21)24-15-13-3-1-2-4-14(13)25(22,23)20-15/h1-4,9-10,12H,5-8H2.
What are the key properties of 3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide?
3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide has a molecular weight of 378.84 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 163348848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).