(2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide

C23H26N4O2S — CID 9390965

IUPAC(2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)N2CCN(Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H26N4O2S/c1-16(23(29)24-19-9-7-18(8-10-19)17(2)28)27-13-11-26(12-14-27)15-22-25-20-5-3-4-6-21(20)30-22/h3-10,16H,11-15H2,1-2H3,(H,24,29)/t16-/m0/s1
InChIKeyPOBFGJODDAFNEP-INIZCTEOSA-N
MW422.55 g/mol
LogP3.64
Rot. Bonds6

About (2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide

(2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide (PubChem CID 9390965) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide
PubChem CID9390965
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)N2CCN(Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H26N4O2S/c1-16(23(29)24-19-9-7-18(8-10-19)17(2)28)27-13-11-26(12-14-27)15-22-25-20-5-3-4-6-21(20)30-22/h3-10,16H,11-15H2,1-2H3,(H,24,29)/t16-/m0/s1
InChIKeyPOBFGJODDAFNEP-INIZCTEOSA-N
XLogP3.64
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9318484
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9390358
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9390444
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
(2S)-N-(4-acetylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide
CID 39985726
[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
CID 78777861
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 31455885
(2R)-N-(4-acetylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 7831719
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693613
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
CID 8773968
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
CID 8773970

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide (CID 9390965) is (2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide is CC(=O)c1ccc(NC(=O)[C@H](C)N2CCN(Cc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide?
The InChIKey is POBFGJODDAFNEP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16(23(29)24-19-9-7-18(8-10-19)17(2)28)27-13-11-26(12-14-27)15-22-25-20-5-3-4-6-21(20)30-22/h3-10,16H,11-15H2,1-2H3,(H,24,29)/t16-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide?
(2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide has a molecular weight of 422.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 9390965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).