N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C26H24N4O2S2 — CID 1294254

IUPACN-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESO=C(Nc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1)c1ccccc1
InChIInChI=1S/C26H24N4O2S2/c31-24(30-15-13-29(14-16-30)21-9-5-2-6-10-21)18-33-26-28-22-12-11-20(17-23(22)34-26)27-25(32)19-7-3-1-4-8-19/h1-12,17H,13-16,18H2,(H,27,32)
InChIKeyMVVFIUFBLLDHSY-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.99
Rot. Bonds6

About N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 1294254) has the molecular formula C26H24N4O2S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
PubChem CID1294254
Molecular FormulaC26H24N4O2S2
Molecular Weight488.64 g/mol
Exact Mass488.13
IUPAC NameN-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESO=C(Nc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1)c1ccccc1
InChIInChI=1S/C26H24N4O2S2/c31-24(30-15-13-29(14-16-30)21-9-5-2-6-10-21)18-33-26-28-22-12-11-20(17-23(22)34-26)27-25(32)19-7-3-1-4-8-19/h1-12,17H,13-16,18H2,(H,27,32)
InChIKeyMVVFIUFBLLDHSY-UHFFFAOYSA-N
XLogP4.99
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 1291392
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
4-tert-butyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1121336
4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264006
N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide
CID 46263994
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 980203
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264001
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9371504
N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940903
2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 1018306

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 1294254) is N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is O=C(Nc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1)c1ccccc1.
What is the InChIKey of N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is MVVFIUFBLLDHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S2/c31-24(30-15-13-29(14-16-30)21-9-5-2-6-10-21)18-33-26-28-22-12-11-20(17-23(22)34-26)27-25(32)19-7-3-1-4-8-19/h1-12,17H,13-16,18H2,(H,27,32).
What are the key properties of N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 488.64 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 1294254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).