4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one

C16H13N3O2S2 — CID 31096197

IUPAC4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CCN1
InChIInChI=1S/C16H13N3O2S2/c20-14-9-19(8-7-17-14)16(21)13-6-5-12(22-13)15-18-10-3-1-2-4-11(10)23-15/h1-6H,7-9H2,(H,17,20)
InChIKeyAUYCCLXZCNISGX-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.60
Rot. Bonds2

About 4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one

4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one (PubChem CID 31096197) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one
PubChem CID31096197
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC Name4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CCN1
InChIInChI=1S/C16H13N3O2S2/c20-14-9-19(8-7-17-14)16(21)13-6-5-12(22-13)15-18-10-3-1-2-4-11(10)23-15/h1-6H,7-9H2,(H,17,20)
InChIKeyAUYCCLXZCNISGX-UHFFFAOYSA-N
XLogP2.60
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 2394761
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 4731615
(4-aminopiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 119374461
[4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 3986504
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878353
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 31370374
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone
CID 166188462
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471425
[1-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55837835
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 31187508
N-[1-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl]benzenesulfonamide
CID 33162063
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46412551

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one?
The IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one (CID 31096197) is 4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one is O=C1CN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CCN1.
What is the InChIKey of 4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one?
The InChIKey is AUYCCLXZCNISGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S2/c20-14-9-19(8-7-17-14)16(21)13-6-5-12(22-13)15-18-10-3-1-2-4-11(10)23-15/h1-6H,7-9H2,(H,17,20).
What are the key properties of 4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one?
4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one has a molecular weight of 343.43 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one is sourced from PubChem (CID 31096197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).