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

C24H28N4O2S2 — CID 55372592

IUPAC2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H28N4O2S2/c1-2-11-25-22(29)16-27-12-14-28(15-13-27)23(30)19-9-7-18(8-10-19)17-31-24-26-20-5-3-4-6-21(20)32-24/h3-10H,2,11-17H2,1H3,(H,25,29)
InChIKeyFCMXLKHKVBSOJN-UHFFFAOYSA-N
MW468.65 g/mol
LogP3.87
Rot. Bonds8

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

2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide (PubChem CID 55372592) 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-propylacetamide.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide
PubChem CID55372592
Molecular FormulaC24H28N4O2S2
Molecular Weight468.65 g/mol
Exact Mass468.17
IUPAC Name2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H28N4O2S2/c1-2-11-25-22(29)16-27-12-14-28(15-13-27)23(30)19-9-7-18(8-10-19)17-31-24-26-20-5-3-4-6-21(20)32-24/h3-10H,2,11-17H2,1H3,(H,25,29)
InChIKeyFCMXLKHKVBSOJN-UHFFFAOYSA-N
XLogP3.87
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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-propan-2-ylacetamide
CID 55369316
2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]-N-propylacetamide
CID 134014577
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78800207
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944
N-propyl-2-[4-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperazin-1-yl]acetamide
CID 55372574
[1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55837448
N-propyl-2-[4-[4-(pyrazol-1-ylmethyl)benzoyl]piperazin-1-yl]acetamide
CID 134045231
N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide
CID 55429028
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797406
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 46456274
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 112810624

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide (CID 55372592) is 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide is CCCNC(=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-propylacetamide?
The InChIKey is FCMXLKHKVBSOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S2/c1-2-11-25-22(29)16-27-12-14-28(15-13-27)23(30)19-9-7-18(8-10-19)17-31-24-26-20-5-3-4-6-21(20)32-24/h3-10H,2,11-17H2,1H3,(H,25,29).
What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide?
2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide has a molecular weight of 468.65 g/mol, XLogP of 3.87, 8 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-propylacetamide is sourced from PubChem (CID 55372592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).