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

C20H25F2N5OS — CID 68810356

IUPAC[(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nsc4ccccc34)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C20H25F2N5OS/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)29-24-18/h1-4,14,16,23H,5-13H2/t14-,16-/m0/s1
InChIKeyAIEZGTLOWDMMCK-HOCLYGCPSA-N
MW421.52 g/mol
LogP2.02
Rot. Bonds3

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

[(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 68810356) has the molecular formula C20H25F2N5OS and a molecular weight of 421.52 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
PubChem CID68810356
Molecular FormulaC20H25F2N5OS
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name[(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nsc4ccccc34)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C20H25F2N5OS/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)29-24-18/h1-4,14,16,23H,5-13H2/t14-,16-/m0/s1
InChIKeyAIEZGTLOWDMMCK-HOCLYGCPSA-N
XLogP2.02
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (CID 68810356) is [(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is O=C([C@@H]1C[C@H](N2CCN(c3nsc4ccccc34)CC2)CN1)N1CCC(F)(F)C1.
What is the InChIKey of [(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The InChIKey is AIEZGTLOWDMMCK-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H25F2N5OS/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)29-24-18/h1-4,14,16,23H,5-13H2/t14-,16-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
[(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 421.52 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 68810356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).