N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide

C20H20ClN4O2S+ — CID 9350320

IUPACN-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1nc2ccccc2s1
InChIInChI=1S/C20H19ClN4O2S/c21-15-7-5-14(6-8-15)19(27)25-11-9-24(10-12-25)13-18(26)23-20-22-16-3-1-2-4-17(16)28-20/h1-8H,9-13H2,(H,22,23,26)/p+1
InChIKeyVUWCPKVMUDGKED-UHFFFAOYSA-O
MW415.93 g/mol
LogP1.93
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 9350320) has the molecular formula C20H20ClN4O2S+ and a molecular weight of 415.93 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide
PubChem CID9350320
Molecular FormulaC20H20ClN4O2S+
Molecular Weight415.93 g/mol
Exact Mass415.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1nc2ccccc2s1
InChIInChI=1S/C20H19ClN4O2S/c21-15-7-5-14(6-8-15)19(27)25-11-9-24(10-12-25)13-18(26)23-20-22-16-3-1-2-4-17(16)28-20/h1-8H,9-13H2,(H,22,23,26)/p+1
InChIKeyVUWCPKVMUDGKED-UHFFFAOYSA-O
XLogP1.93
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzoylpiperazin-1-ium-1-yl)-N-(4-chlorophenyl)acetamide
CID 9223569
N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7399269
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23791370
2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 6985910
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 24674567
N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)methylsulfonyl]acetamide
CID 17225028
N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494
N-(4-acetylphenyl)-2-(4-benzoylpiperazin-1-ium-1-yl)acetamide
CID 9223591
N-(1,3-benzothiazol-2-yl)-2-[[2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]acetamide
CID 25140448
N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-chlorobenzoyl)piperidine-4-carboxamide
CID 167759023
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 9223655
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 8882198

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide (CID 9350320) is N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is VUWCPKVMUDGKED-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClN4O2S/c21-15-7-5-14(6-8-15)19(27)25-11-9-24(10-12-25)13-18(26)23-20-22-16-3-1-2-4-17(16)28-20/h1-8H,9-13H2,(H,22,23,26)/p+1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 415.93 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9350320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).