2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole

C22H27N5O2S2 — CID 34041712

IUPAC2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESC[C@@H](c1nc2ccccc2s1)N1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1
InChIInChI=1S/C22H27N5O2S2/c1-17(22-24-19-6-2-3-7-20(19)30-22)25-12-14-26(15-13-25)21-9-8-18(16-23-21)31(28,29)27-10-4-5-11-27/h2-3,6-9,16-17H,4-5,10-15H2,1H3/t17-/m0/s1
InChIKeyUCKGKPRXPZPOED-KRWDZBQOSA-N
MW457.63 g/mol
LogP3.36
Rot. Bonds5

About 2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole

2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole (PubChem CID 34041712) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
PubChem CID34041712
Molecular FormulaC22H27N5O2S2
Molecular Weight457.63 g/mol
Exact Mass457.16
IUPAC Name2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESC[C@@H](c1nc2ccccc2s1)N1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1
InChIInChI=1S/C22H27N5O2S2/c1-17(22-24-19-6-2-3-7-20(19)30-22)25-12-14-26(15-13-25)21-9-8-18(16-23-21)31(28,29)27-10-4-5-11-27/h2-3,6-9,16-17H,4-5,10-15H2,1H3/t17-/m0/s1
InChIKeyUCKGKPRXPZPOED-KRWDZBQOSA-N
XLogP3.36
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46827972
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
2-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 34041509
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 9030317
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 39445111
2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823436
1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane
CID 24606772
2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 51869364
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 32681682
2-[1-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 173279216

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole (CID 34041712) is 2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole is C[C@@H](c1nc2ccccc2s1)N1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1.
What is the InChIKey of 2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
The InChIKey is UCKGKPRXPZPOED-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-17(22-24-19-6-2-3-7-20(19)30-22)25-12-14-26(15-13-25)21-9-8-18(16-23-21)31(28,29)27-10-4-5-11-27/h2-3,6-9,16-17H,4-5,10-15H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole has a molecular weight of 457.63 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 34041712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).