[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone

C23H29N5O3S2 — CID 39445111

IUPAC[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
SMILESC[C@H](c1nc2ccccc2s1)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1
InChIInChI=1S/C23H29N5O3S2/c1-17(22-24-19-7-3-4-8-21(19)32-22)26-11-13-27(14-12-26)23(29)20-15-18(16-25(20)2)33(30,31)28-9-5-6-10-28/h3-4,7-8,15-17H,5-6,9-14H2,1-2H3/t17-/m1/s1
InChIKeyBTBHBCPOCQZGQR-QGZVFWFLSA-N
MW487.65 g/mol
LogP2.94
Rot. Bonds5

About [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone

[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone (PubChem CID 39445111) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
PubChem CID39445111
Molecular FormulaC23H29N5O3S2
Molecular Weight487.65 g/mol
Exact Mass487.17
IUPAC Name[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
SMILESC[C@H](c1nc2ccccc2s1)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1
InChIInChI=1S/C23H29N5O3S2/c1-17(22-24-19-7-3-4-8-21(19)32-22)26-11-13-27(14-12-26)23(29)20-15-18(16-25(20)2)33(30,31)28-9-5-6-10-28/h3-4,7-8,15-17H,5-6,9-14H2,1-2H3/t17-/m1/s1
InChIKeyBTBHBCPOCQZGQR-QGZVFWFLSA-N
XLogP2.94
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 34041712
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823413
5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide
CID 39966504
[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422853
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422852
2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823436
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 55822066
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
CID 46612618
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 55474104
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone?
The IUPAC name of [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone (CID 39445111) is [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone.
What is the SMILES notation for [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone?
The canonical SMILES for [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone is C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1.
What is the InChIKey of [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone?
The InChIKey is BTBHBCPOCQZGQR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-17(22-24-19-7-3-4-8-21(19)32-22)26-11-13-27(14-12-26)23(29)20-15-18(16-25(20)2)33(30,31)28-9-5-6-10-28/h3-4,7-8,15-17H,5-6,9-14H2,1-2H3/t17-/m1/s1.
What are the key properties of [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone?
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone has a molecular weight of 487.65 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone is sourced from PubChem (CID 39445111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).