pyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate

C19H16ClN3O3S — CID 58417846

IUPACpyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCN(C(=O)c2cc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C19H16ClN3O3S/c20-14-4-3-13-10-17(27-16(13)11-14)18(24)22-6-8-23(9-7-22)19(25)26-15-2-1-5-21-12-15/h1-5,10-12H,6-9H2
InChIKeyWOVBHNBQKXZPCO-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.91
Rot. Bonds2

About pyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate

pyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (PubChem CID 58417846) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is pyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
PubChem CID58417846
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Namepyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCN(C(=O)c2cc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C19H16ClN3O3S/c20-14-4-3-13-10-17(27-16(13)11-14)18(24)22-6-8-23(9-7-22)19(25)26-15-2-1-5-21-12-15/h1-5,10-12H,6-9H2
InChIKeyWOVBHNBQKXZPCO-UHFFFAOYSA-N
XLogP3.91
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-thieno[2,3-c]pyridin-2-ylmethanone
CID 166282515
pyridin-3-yl 4-(1-methylindole-2-carbonyl)piperazine-1-carboxylate
CID 46199909
pyridin-3-yl 4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 10717718
molecular hydrogen;pyridin-3-yl 4-(1H-benzimidazole-2-carbonyl)piperazine-1-carboxylate
CID 143986416
1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
CID 58417900
pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 58417838
pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate
CID 15950843
pyridin-3-yl 4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 58270792
1-benzothiophen-2-yl-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 91815946
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-([1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
CID 22709892
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methanone
CID 22628100
pyridin-3-yl 4-(5-phenylmethoxy-1H-indole-2-carbonyl)piperazine-1-carboxylate
CID 58417893

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (CID 58417846) is pyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is O=C(Oc1cccnc1)N1CCN(C(=O)c2cc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of pyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is WOVBHNBQKXZPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-14-4-3-13-10-17(27-16(13)11-14)18(24)22-6-8-23(9-7-22)19(25)26-15-2-1-5-21-12-15/h1-5,10-12H,6-9H2.
What are the key properties of pyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
pyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 401.88 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-(6-chloro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 58417846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).