(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide

C25H30N4O3S — CID 55938639

IUPAC(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
SMILESCCC(CNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCc2ccccc2C1
InChIInChI=1S/C25H30N4O3S/c1-2-20(28-15-13-18-8-3-4-9-19(18)17-28)16-26-25(30)22-11-7-14-29(22)24-21-10-5-6-12-23(21)33(31,32)27-24/h3-6,8-10,12,20,22H,2,7,11,13-17H2,1H3,(H,26,30)/t20?,22-/m0/s1
InChIKeyATLDGQXQRUBXKF-IAXKEJLGSA-N
MW466.61 g/mol
LogP2.55
Rot. Bonds5

About (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide

(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide (PubChem CID 55938639) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
PubChem CID55938639
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
SMILESCCC(CNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCc2ccccc2C1
InChIInChI=1S/C25H30N4O3S/c1-2-20(28-15-13-18-8-3-4-9-19(18)17-28)16-26-25(30)22-11-7-14-29(22)24-21-10-5-6-12-23(21)33(31,32)27-24/h3-6,8-10,12,20,22H,2,7,11,13-17H2,1H3,(H,26,30)/t20?,22-/m0/s1
InChIKeyATLDGQXQRUBXKF-IAXKEJLGSA-N
XLogP2.55
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide (CID 55938639) is (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide is CCC(CNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is ATLDGQXQRUBXKF-IAXKEJLGSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-2-20(28-15-13-18-8-3-4-9-19(18)17-28)16-26-25(30)22-11-7-14-29(22)24-21-10-5-6-12-23(21)33(31,32)27-24/h3-6,8-10,12,20,22H,2,7,11,13-17H2,1H3,(H,26,30)/t20?,22-/m0/s1.
What are the key properties of (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55938639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).