(2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide

C23H28N4O2S+2 — CID 9390981

IUPAC(2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C23H26N4O2S/c1-16(23(29)24-19-7-5-6-18(14-19)17(2)28)27-12-10-26(11-13-27)15-22-25-20-8-3-4-9-21(20)30-22/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,29)/p+2/t16-/m1/s1
InChIKeyQHSCTPPHUDNMSC-MRXNPFEDSA-P
MW424.57 g/mol
LogP0.81
Rot. Bonds6

About (2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide

(2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9390981) has the molecular formula C23H28N4O2S+2 and a molecular weight of 424.57 g/mol. Its IUPAC name is (2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
PubChem CID9390981
Molecular FormulaC23H28N4O2S+2
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name(2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C23H26N4O2S/c1-16(23(29)24-19-7-5-6-18(14-19)17(2)28)27-12-10-26(11-13-27)15-22-25-20-8-3-4-9-21(20)30-22/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,29)/p+2/t16-/m1/s1
InChIKeyQHSCTPPHUDNMSC-MRXNPFEDSA-P
XLogP0.81
TPSA67.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9318483
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9390450
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide
CID 9390327
(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130126
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258737
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9390414
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895836
(2S)-N-(3-acetylphenyl)-2-(4-acetylpiperazin-1-ium-1-yl)propanamide
CID 8904387
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 8693569
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8711842
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 9390489
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9267256

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide (CID 9390981) is (2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide is CC(=O)c1cccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](Cc3nc4ccccc4s3)CC2)c1.
What is the InChIKey of (2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is QHSCTPPHUDNMSC-MRXNPFEDSA-P. The full InChI is InChI=1S/C23H26N4O2S/c1-16(23(29)24-19-7-5-6-18(14-19)17(2)28)27-12-10-26(11-13-27)15-22-25-20-8-3-4-9-21(20)30-22/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,29)/p+2/t16-/m1/s1.
What are the key properties of (2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 424.57 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9390981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).