2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide

C24H28N4O2S2 — CID 55369316

IUPAC2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(C(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H28N4O2S2/c1-17(2)25-22(29)15-27-11-13-28(14-12-27)23(30)19-9-7-18(8-10-19)16-31-24-26-20-5-3-4-6-21(20)32-24/h3-10,17H,11-16H2,1-2H3,(H,25,29)
InChIKeyBAPDTJZTFCNNGH-UHFFFAOYSA-N
MW468.65 g/mol
LogP3.87
Rot. Bonds7

About 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 55369316) has the molecular formula C24H28N4O2S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID55369316
Molecular FormulaC24H28N4O2S2
Molecular Weight468.65 g/mol
Exact Mass468.17
IUPAC Name2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(C(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H28N4O2S2/c1-17(2)25-22(29)15-27-11-13-28(14-12-27)23(30)19-9-7-18(8-10-19)16-31-24-26-20-5-3-4-6-21(20)32-24/h3-10,17H,11-16H2,1-2H3,(H,25,29)
InChIKeyBAPDTJZTFCNNGH-UHFFFAOYSA-N
XLogP3.87
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide
CID 55372592
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797406
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78800207
[1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55837448
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
2-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156848
2-[4-[4-(benzenesulfonylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55756331
2-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 55519631
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513169
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
N-butan-2-yl-2-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]acetamide
CID 55564403

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 55369316) is 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCN(C(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is BAPDTJZTFCNNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S2/c1-17(2)25-22(29)15-27-11-13-28(14-12-27)23(30)19-9-7-18(8-10-19)16-31-24-26-20-5-3-4-6-21(20)32-24/h3-10,17H,11-16H2,1-2H3,(H,25,29).
What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 468.65 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 55369316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).