(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone

C20H25F2N5O3S — CID 68810842

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C20H25F2N5O3S/c21-20(22)5-6-27(13-20)19(28)16-11-14(12-23-16)25-7-9-26(10-8-25)18-15-3-1-2-4-17(15)31(29,30)24-18/h1-4,14,16,23H,5-13H2/t14-,16-/m0/s1
InChIKeyOHCFIEUBYBCLCX-HOCLYGCPSA-N
MW453.52 g/mol
LogP0.35
Rot. Bonds2

About (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (PubChem CID 68810842) has the molecular formula C20H25F2N5O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
PubChem CID68810842
Molecular FormulaC20H25F2N5O3S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C20H25F2N5O3S/c21-20(22)5-6-27(13-20)19(28)16-11-14(12-23-16)25-7-9-26(10-8-25)18-15-3-1-2-4-17(15)31(29,30)24-18/h1-4,14,16,23H,5-13H2/t14-,16-/m0/s1
InChIKeyOHCFIEUBYBCLCX-HOCLYGCPSA-N
XLogP0.35
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

S7AR22YC9N
CID 15169816
N-cyclopentyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 16274731
N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-5-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 68886988
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 141659879
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 8560492
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 8560495
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide
CID 9080787
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide
CID 9080793
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 9087856
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 9087857
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(3-fluorophenyl)ethyl]piperidine-2-carboxamide
CID 9182338
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(3-fluorophenyl)ethyl]piperidine-2-carboxamide
CID 9182345

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (CID 68810842) is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CN1)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The InChIKey is OHCFIEUBYBCLCX-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H25F2N5O3S/c21-20(22)5-6-27(13-20)19(28)16-11-14(12-23-16)25-7-9-26(10-8-25)18-15-3-1-2-4-17(15)31(29,30)24-18/h1-4,14,16,23H,5-13H2/t14-,16-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone has a molecular weight of 453.52 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 68810842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).