4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide

C23H24FN5O4S — CID 37443624

IUPAC4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C23H24FN5O4S/c24-16-7-9-17(10-8-16)25-23(31)28-14-12-27(13-15-28)22(30)19-5-3-11-29(19)21-18-4-1-2-6-20(18)34(32,33)26-21/h1-2,4,6-10,19H,3,5,11-15H2,(H,25,31)/t19-/m0/s1
InChIKeyYTQQMVNSBNNOFV-IBGZPJMESA-N
MW485.54 g/mol
LogP2.12
Rot. Bonds2

About 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide

4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 37443624) has the molecular formula C23H24FN5O4S and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID37443624
Molecular FormulaC23H24FN5O4S
Molecular Weight485.54 g/mol
Exact Mass485.15
IUPAC Name4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C23H24FN5O4S/c24-16-7-9-17(10-8-16)25-23(31)28-14-12-27(13-15-28)22(30)19-5-3-11-29(19)21-18-4-1-2-6-20(18)34(32,33)26-21/h1-2,4,6-10,19H,3,5,11-15H2,(H,25,31)/t19-/m0/s1
InChIKeyYTQQMVNSBNNOFV-IBGZPJMESA-N
XLogP2.12
TPSA102.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 37443624) is 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is YTQQMVNSBNNOFV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24FN5O4S/c24-16-7-9-17(10-8-16)25-23(31)28-14-12-27(13-15-28)22(30)19-5-3-11-29(19)21-18-4-1-2-6-20(18)34(32,33)26-21/h1-2,4,6-10,19H,3,5,11-15H2,(H,25,31)/t19-/m0/s1.
What are the key properties of 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 37443624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).