[4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone

C22H19N3O3S3 — CID 3986504

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H19N3O3S3/c26-22(20-11-10-19(29-20)21-23-17-8-4-5-9-18(17)30-21)24-12-14-25(15-13-24)31(27,28)16-6-2-1-3-7-16/h1-11H,12-15H2
InChIKeyNLFDDDZMJXLRAA-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.17
Rot. Bonds4

About [4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone

[4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone (PubChem CID 3986504) has the molecular formula C22H19N3O3S3 and a molecular weight of 469.61 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
PubChem CID3986504
Molecular FormulaC22H19N3O3S3
Molecular Weight469.61 g/mol
Exact Mass469.06
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H19N3O3S3/c26-22(20-11-10-19(29-20)21-23-17-8-4-5-9-18(17)30-21)24-12-14-25(15-13-24)31(27,28)16-6-2-1-3-7-16/h1-11H,12-15H2
InChIKeyNLFDDDZMJXLRAA-UHFFFAOYSA-N
XLogP4.17
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 4731615
azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 2394761
N-[1-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl]benzenesulfonamide
CID 33162063
(4-aminopiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 119374461
4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one
CID 31096197
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 31370374
[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-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46412551
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878353
[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7535276
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 31187508
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone
CID 166188462

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone (CID 3986504) is [4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone is O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone?
The InChIKey is NLFDDDZMJXLRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S3/c26-22(20-11-10-19(29-20)21-23-17-8-4-5-9-18(17)30-21)24-12-14-25(15-13-24)31(27,28)16-6-2-1-3-7-16/h1-11H,12-15H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone has a molecular weight of 469.61 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 3986504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).