2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole

C19H28N4O2S2 — CID 51869364

IUPAC2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESCC1CCN(S(=O)(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)CC1
InChIInChI=1S/C19H28N4O2S2/c1-15-7-9-22(10-8-15)27(24,25)23-13-11-21(12-14-23)16(2)19-20-17-5-3-4-6-18(17)26-19/h3-6,15-16H,7-14H2,1-2H3/t16-/m0/s1
InChIKeyUMPPBYCPINESAM-INIZCTEOSA-N
MW408.59 g/mol
LogP2.95
Rot. Bonds4

About 2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole

2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole (PubChem CID 51869364) has the molecular formula C19H28N4O2S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
PubChem CID51869364
Molecular FormulaC19H28N4O2S2
Molecular Weight408.59 g/mol
Exact Mass408.17
IUPAC Name2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESCC1CCN(S(=O)(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)CC1
InChIInChI=1S/C19H28N4O2S2/c1-15-7-9-22(10-8-15)27(24,25)23-13-11-21(12-14-23)16(2)19-20-17-5-3-4-6-18(17)26-19/h3-6,15-16H,7-14H2,1-2H3/t16-/m0/s1
InChIKeyUMPPBYCPINESAM-INIZCTEOSA-N
XLogP2.95
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823413
2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 43031251
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylpiperidin-4-amine
CID 79879106
2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 63861175
2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823436
2-[1-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 173279216
2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 34041712
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069
(2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide
CID 30735493
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95590599
1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383182

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole (CID 51869364) is 2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole is CC1CCN(S(=O)(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)CC1.
What is the InChIKey of 2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole?
The InChIKey is UMPPBYCPINESAM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N4O2S2/c1-15-7-9-22(10-8-15)27(24,25)23-13-11-21(12-14-23)16(2)19-20-17-5-3-4-6-18(17)26-19/h3-6,15-16H,7-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole?
2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole has a molecular weight of 408.59 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 51869364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).