1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile

C16H23N5OS — CID 22563419

IUPAC1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CNCCNc1nc2c(s1)CCCC2
InChIInChI=1S/C16H23N5OS/c17-10-12-4-3-9-21(12)15(22)11-18-7-8-19-16-20-13-5-1-2-6-14(13)23-16/h12,18H,1-9,11H2,(H,19,20)
InChIKeyNTBWZIOMHKMIMU-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.54
Rot. Bonds6

About 1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 22563419) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID22563419
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CNCCNc1nc2c(s1)CCCC2
InChIInChI=1S/C16H23N5OS/c17-10-12-4-3-9-21(12)15(22)11-18-7-8-19-16-20-13-5-1-2-6-14(13)23-16/h12,18H,1-9,11H2,(H,19,20)
InChIKeyNTBWZIOMHKMIMU-UHFFFAOYSA-N
XLogP1.54
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile (CID 22563419) is 1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)CNCCNc1nc2c(s1)CCCC2.
What is the InChIKey of 1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is NTBWZIOMHKMIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c17-10-12-4-3-9-21(12)15(22)11-18-7-8-19-16-20-13-5-1-2-6-14(13)23-16/h12,18H,1-9,11H2,(H,19,20).
What are the key properties of 1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 333.46 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 22563419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).