(2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile

C21H26N6O2S — CID 11704578

IUPAC(2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H26N6O2S/c22-14-16-4-3-9-27(16)20(29)15-23-8-7-19(28)25-10-12-26(13-11-25)21-24-17-5-1-2-6-18(17)30-21/h1-2,5-6,16,23H,3-4,7-13,15H2/t16-/m0/s1
InChIKeyJYDWWAAZBXIGRQ-INIZCTEOSA-N
MW426.55 g/mol
LogP1.44
Rot. Bonds6

About (2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11704578) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is (2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11704578
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name(2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H26N6O2S/c22-14-16-4-3-9-27(16)20(29)15-23-8-7-19(28)25-10-12-26(13-11-25)21-24-17-5-1-2-6-18(17)30-21/h1-2,5-6,16,23H,3-4,7-13,15H2/t16-/m0/s1
InChIKeyJYDWWAAZBXIGRQ-INIZCTEOSA-N
XLogP1.44
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11704578) is (2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of (2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is JYDWWAAZBXIGRQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N6O2S/c22-14-16-4-3-9-27(16)20(29)15-23-8-7-19(28)25-10-12-26(13-11-25)21-24-17-5-1-2-6-18(17)30-21/h1-2,5-6,16,23H,3-4,7-13,15H2/t16-/m0/s1.
What are the key properties of (2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 426.55 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11704578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).