(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone

C16H14ClFN4OS2 — CID 166335819

IUPAC(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1nnc(N2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)s1
InChIInChI=1S/C16H14ClFN4OS2/c1-9-19-20-16(24-9)22-6-4-21(5-7-22)15(23)14-13(17)11-3-2-10(18)8-12(11)25-14/h2-3,8H,4-7H2,1H3
InChIKeyUNDPRQYCRWNXMW-UHFFFAOYSA-N
MW396.90 g/mol
LogP3.82
Rot. Bonds2

About (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone

(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 166335819) has the molecular formula C16H14ClFN4OS2 and a molecular weight of 396.90 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
PubChem CID166335819
Molecular FormulaC16H14ClFN4OS2
Molecular Weight396.90 g/mol
Exact Mass396.03
IUPAC Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1nnc(N2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)s1
InChIInChI=1S/C16H14ClFN4OS2/c1-9-19-20-16(24-9)22-6-4-21(5-7-22)15(23)14-13(17)11-3-2-10(18)8-12(11)25-14/h2-3,8H,4-7H2,1H3
InChIKeyUNDPRQYCRWNXMW-UHFFFAOYSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25398251
azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 5141239
(4-fluorophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753221
ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
CID 2326599
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27163870
(2-fluorophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753220
azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
CID 693034
5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
CID 46410720
(4-chloro-1-methylpyrrol-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 167803703
(3-chloro-6-methyl-1-benzothiophen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17250311
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 43982987

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone (CID 166335819) is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone is Cc1nnc(N2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)s1.
What is the InChIKey of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is UNDPRQYCRWNXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4OS2/c1-9-19-20-16(24-9)22-6-4-21(5-7-22)15(23)14-13(17)11-3-2-10(18)8-12(11)25-14/h2-3,8H,4-7H2,1H3.
What are the key properties of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone?
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 396.90 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 166335819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).