(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one

C22H26N4O3S2 — CID 26372294

IUPAC(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one
SMILESC[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C22H26N4O3S2/c1-17(24(2)16-21-23-19-10-6-7-11-20(19)30-21)22(27)25-12-14-26(15-13-25)31(28,29)18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3/t17-/m0/s1
InChIKeyRJOYCQNKSCPMAF-KRWDZBQOSA-N
MW458.61 g/mol
LogP2.65
Rot. Bonds6

About (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one

(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one (PubChem CID 26372294) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one
PubChem CID26372294
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one
SMILESC[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C22H26N4O3S2/c1-17(24(2)16-21-23-19-10-6-7-11-20(19)30-21)22(27)25-12-14-26(15-13-25)31(28,29)18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3/t17-/m0/s1
InChIKeyRJOYCQNKSCPMAF-KRWDZBQOSA-N
XLogP2.65
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one
CID 26372291
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one
CID 9274787
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one
CID 30749041
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one
CID 40810316
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethyl-2-phenylacetamide
CID 8803612
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 8568016
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-phenylpropyl)propanamide
CID 55409063
5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 29363641
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide
CID 8802469
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 39966577

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one?
The IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one (CID 26372294) is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one.
What is the SMILES notation for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one?
The canonical SMILES for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one is C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one?
The InChIKey is RJOYCQNKSCPMAF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-17(24(2)16-21-23-19-10-6-7-11-20(19)30-21)22(27)25-12-14-26(15-13-25)31(28,29)18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one?
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one has a molecular weight of 458.61 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one is sourced from PubChem (CID 26372294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).